# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/f8de9f23-92d4-4b8f-a1b8-74763627e9c6/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ba2PCl / R-3m (166) / materials id 27869](https://mdr.nims.go.jp/datasets/cd634c0a-2a4f-403d-9004-c66bb88b4e15) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 06:35:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)Number of symmetry operations in supercell: 324------------------------------ primitive cell ------------------------------Lattice vectors: a 2.303599145752258 1.329983586905056 7.489848539999993 b -2.303599145752254 1.329983586905056 7.489848539999993 c 0.000000000000003 -2.659967173810116 7.489848539999993Atomic positions (fractional): *1 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 *2 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 *3 Ba 0.24185898097174 0.24185898097174 0.24185898097174 137.327 4 Ba 0.75814101902826 0.75814101902826 0.75814101902826 137.327-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.607198291504513 0.000000000000000 0.000000000000000 b -2.303599145752257 3.989950760715172 0.000000000000000 c 0.000000000000000 0.000000000000000 22.469545620000002Atomic positions (fractional): *1 P 0.33333333333333 0.66666666666667 0.16666666666667 30.974 > 1 2 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 1 3 P 0.66666666666667 0.33333333333333 0.83333333333333 30.974 > 1 *4 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 2 5 Cl 0.66666666666667 0.33333333333333 0.33333333333333 35.453 > 2 6 Cl 0.33333333333333 0.66666666666667 0.66666666666667 35.453 > 2 *7 Ba 0.00000000000000 0.00000000000000 0.24185898097174 137.327 > 3 8 Ba 0.66666666666667 0.33333333333333 0.09147435236159 137.327 > 4 9 Ba 0.66666666666667 0.33333333333333 0.57519231430507 137.327 > 3 10 Ba 0.33333333333333 0.66666666666667 0.42480768569493 137.327 > 4 11 Ba 0.33333333333333 0.66666666666667 0.90852564763841 137.327 > 3 12 Ba 0.00000000000000 0.00000000000000 0.75814101902826 137.327 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 13.821594874513540 0.000000000000000 0.000000000000000 b -6.910797437256772 11.969852282145517 0.000000000000000 c 0.000000000000000 0.000000000000000 22.469545620000002Atomic positions (fractional): *1 P 0.11111111111111 0.22222222222222 0.16666666666667 30.974 > 1 2 P 0.44444444444444 0.22222222222222 0.16666666666667 30.974 > 1 3 P 0.77777777777778 0.22222222222222 0.16666666666667 30.974 > 1 4 P 0.11111111111111 0.55555555555556 0.16666666666667 30.974 > 1 5 P 0.44444444444444 0.55555555555556 0.16666666666667 30.974 > 1 6 P 0.77777777777778 0.55555555555556 0.16666666666667 30.974 > 1 7 P 0.11111111111111 0.88888888888889 0.16666666666667 30.974 > 1 8 P 0.44444444444444 0.88888888888889 0.16666666666667 30.974 > 1 9 P 0.77777777777778 0.88888888888889 0.16666666666667 30.974 > 1 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 1 11 P 0.33333333333333 0.00000000000000 0.50000000000000 30.974 > 1 12 P 0.66666666666667 0.00000000000000 0.50000000000000 30.974 > 1 13 P 0.00000000000000 0.33333333333333 0.50000000000000 30.974 > 1 14 P 0.33333333333333 0.33333333333333 0.50000000000000 30.974 > 1 15 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 1 16 P 0.00000000000000 0.66666666666667 0.50000000000000 30.974 > 1 17 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 1 18 P 0.66666666666667 0.66666666666667 0.50000000000000 30.974 > 1 19 P 0.22222222222222 0.11111111111111 0.83333333333333 30.974 > 1 20 P 0.55555555555556 0.11111111111111 0.83333333333333 30.974 > 1 21 P 0.88888888888889 0.11111111111111 0.83333333333333 30.974 > 1 22 P 0.22222222222222 0.44444444444444 0.83333333333333 30.974 > 1 23 P 0.55555555555556 0.44444444444444 0.83333333333333 30.974 > 1 24 P 0.88888888888889 0.44444444444444 0.83333333333333 30.974 > 1 25 P 0.22222222222222 0.77777777777778 0.83333333333333 30.974 > 1 26 P 0.55555555555556 0.77777777777778 0.83333333333333 30.974 > 1 27 P 0.88888888888889 0.77777777777778 0.83333333333333 30.974 > 1 *28 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 2 29 Cl 0.33333333333333 0.00000000000000 0.00000000000000 35.453 > 2 30 Cl 0.66666666666667 0.00000000000000 0.00000000000000 35.453 > 2 31 Cl 0.00000000000000 0.33333333333333 0.00000000000000 35.453 > 2 32 Cl 0.33333333333333 0.33333333333333 0.00000000000000 35.453 > 2 33 Cl 0.66666666666667 0.33333333333333 0.00000000000000 35.453 > 2 34 Cl 0.00000000000000 0.66666666666667 0.00000000000000 35.453 > 2 35 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 > 2 36 Cl 0.66666666666667 0.66666666666667 0.00000000000000 35.453 > 2 37 Cl 0.22222222222222 0.11111111111111 0.33333333333333 35.453 > 2 38 Cl 0.55555555555556 0.11111111111111 0.33333333333333 35.453 > 2 39 Cl 0.88888888888889 0.11111111111111 0.33333333333333 35.453 > 2 40 Cl 0.22222222222222 0.44444444444444 0.33333333333333 35.453 > 2 41 Cl 0.55555555555556 0.44444444444444 0.33333333333333 35.453 > 2 42 Cl 0.88888888888889 0.44444444444444 0.33333333333333 35.453 > 2 43 Cl 0.22222222222222 0.77777777777778 0.33333333333333 35.453 > 2 44 Cl 0.55555555555556 0.77777777777778 0.33333333333333 35.453 > 2 45 Cl 0.88888888888889 0.77777777777778 0.33333333333333 35.453 > 2 46 Cl 0.11111111111111 0.22222222222222 0.66666666666667 35.453 > 2 47 Cl 0.44444444444444 0.22222222222222 0.66666666666667 35.453 > 2 48 Cl 0.77777777777778 0.22222222222222 0.66666666666667 35.453 > 2 49 Cl 0.11111111111111 0.55555555555556 0.66666666666667 35.453 > 2 50 Cl 0.44444444444444 0.55555555555556 0.66666666666667 35.453 > 2 51 Cl 0.77777777777778 0.55555555555556 0.66666666666667 35.453 > 2 52 Cl 0.11111111111111 0.88888888888889 0.66666666666667 35.453 > 2 53 Cl 0.44444444444444 0.88888888888889 0.66666666666667 35.453 > 2 54 Cl 0.77777777777778 0.88888888888889 0.66666666666667 35.453 > 2 *55 Ba 0.00000000000000 0.00000000000000 0.24185898097174 137.327 > 3 56 Ba 0.33333333333333 0.00000000000000 0.24185898097174 137.327 > 3 57 Ba 0.66666666666667 0.00000000000000 0.24185898097174 137.327 > 3 58 Ba 0.00000000000000 0.33333333333333 0.24185898097174 137.327 > 3 59 Ba 0.33333333333333 0.33333333333333 0.24185898097174 137.327 > 3 60 Ba 0.66666666666667 0.33333333333333 0.24185898097174 137.327 > 3 61 Ba 0.00000000000000 0.66666666666667 0.24185898097174 137.327 > 3 62 Ba 0.33333333333333 0.66666666666667 0.24185898097174 137.327 > 3 63 Ba 0.66666666666667 0.66666666666667 0.24185898097174 137.327 > 3 64 Ba 0.22222222222222 0.11111111111111 0.09147435236159 137.327 > 4 65 Ba 0.55555555555556 0.11111111111111 0.09147435236159 137.327 > 4 66 Ba 0.88888888888889 0.11111111111111 0.09147435236159 137.327 > 4 67 Ba 0.22222222222222 0.44444444444444 0.09147435236159 137.327 > 4 68 Ba 0.55555555555556 0.44444444444444 0.09147435236159 137.327 > 4 69 Ba 0.88888888888889 0.44444444444444 0.09147435236159 137.327 > 4 70 Ba 0.22222222222222 0.77777777777778 0.09147435236159 137.327 > 4 71 Ba 0.55555555555556 0.77777777777778 0.09147435236159 137.327 > 4 72 Ba 0.88888888888889 0.77777777777778 0.09147435236159 137.327 > 4 73 Ba 0.22222222222222 0.11111111111111 0.57519231430507 137.327 > 3 74 Ba 0.55555555555556 0.11111111111111 0.57519231430507 137.327 > 3 75 Ba 0.88888888888889 0.11111111111111 0.57519231430507 137.327 > 3 76 Ba 0.22222222222222 0.44444444444444 0.57519231430507 137.327 > 3 77 Ba 0.55555555555556 0.44444444444444 0.57519231430507 137.327 > 3 78 Ba 0.88888888888889 0.44444444444444 0.57519231430507 137.327 > 3 79 Ba 0.22222222222222 0.77777777777778 0.57519231430507 137.327 > 3 80 Ba 0.55555555555556 0.77777777777778 0.57519231430507 137.327 > 3 81 Ba 0.88888888888889 0.77777777777778 0.57519231430507 137.327 > 3 82 Ba 0.11111111111111 0.22222222222222 0.42480768569493 137.327 > 4 83 Ba 0.44444444444444 0.22222222222222 0.42480768569493 137.327 > 4 84 Ba 0.77777777777778 0.22222222222222 0.42480768569493 137.327 > 4 85 Ba 0.11111111111111 0.55555555555556 0.42480768569493 137.327 > 4 86 Ba 0.44444444444444 0.55555555555556 0.42480768569493 137.327 > 4 87 Ba 0.77777777777778 0.55555555555556 0.42480768569493 137.327 > 4 88 Ba 0.11111111111111 0.88888888888889 0.42480768569493 137.327 > 4 89 Ba 0.44444444444444 0.88888888888889 0.42480768569493 137.327 > 4 90 Ba 0.77777777777778 0.88888888888889 0.42480768569493 137.327 > 4 91 Ba 0.11111111111111 0.22222222222222 0.90852564763841 137.327 > 3 92 Ba 0.44444444444444 0.22222222222222 0.90852564763841 137.327 > 3 93 Ba 0.77777777777778 0.22222222222222 0.90852564763841 137.327 > 3 94 Ba 0.11111111111111 0.55555555555556 0.90852564763841 137.327 > 3 95 Ba 0.44444444444444 0.55555555555556 0.90852564763841 137.327 > 3 96 Ba 0.77777777777778 0.55555555555556 0.90852564763841 137.327 > 3 97 Ba 0.11111111111111 0.88888888888889 0.90852564763841 137.327 > 3 98 Ba 0.44444444444444 0.88888888888889 0.90852564763841 137.327 > 3 99 Ba 0.77777777777778 0.88888888888889 0.90852564763841 137.327 > 3 100 Ba 0.00000000000000 0.00000000000000 0.75814101902826 137.327 > 4 101 Ba 0.33333333333333 0.00000000000000 0.75814101902826 137.327 > 4 102 Ba 0.66666666666667 0.00000000000000 0.75814101902826 137.327 > 4 103 Ba 0.00000000000000 0.33333333333333 0.75814101902826 137.327 > 4 104 Ba 0.33333333333333 0.33333333333333 0.75814101902826 137.327 > 4 105 Ba 0.66666666666667 0.33333333333333 0.75814101902826 137.327 > 4 106 Ba 0.00000000000000 0.66666666666667 0.75814101902826 137.327 > 4 107 Ba 0.33333333333333 0.66666666666667 0.75814101902826 137.327 > 4 108 Ba 0.66666666666667 0.66666666666667 0.75814101902826 137.327 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.7764195 0.0000000 0.0000000 0.0000000 6.7764195 0.0000000 0.0000000 0.0000000 5.0240263-------------------------- Born effective charges -------------------------- 1 P -3.9054540 0.0000000 0.0000000 0.0000000 -3.9054540 0.0000000 0.0000000 0.0000000 -2.2462611 2 Cl -1.6770573 -0.0000000 0.0000000 0.0000000 -1.6770573 0.0000000 0.0000000 0.0000000 -1.9421599 3 Ba 2.7912556 0.0000000 0.0000000 -0.0000000 2.7912556 0.0000000 0.0000000 0.0000000 2.0942105 4 Ba 2.7912556 0.0000000 0.0000000 -0.0000000 2.7912556 0.0000000 0.0000000 0.0000000 2.0942105----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 324/324Permutation basis: 2568/2568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 192Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 54Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (54, 51), data: True|-- (64, 64), data: True|-- (97, 94), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.006Solver_block: 80 / 80 - Time: 0.163Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.171--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324Permutation basis: 2568/2568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 192Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 54Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (54, 51), data: True|-- (64, 64), data: True|-- (97, 94), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 06:35:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:35:08]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.303599145752258 1.329983586905056 7.489848539999993 b -2.303599145752254 1.329983586905056 7.489848539999993 c 0.000000000000003 -2.659967173810116 7.489848539999993Atomic positions (fractional): 1 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 2 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 3 Ba 0.24185898097174 0.24185898097174 0.24185898097174 137.327 4 Ba 0.75814101902826 0.75814101902826 0.75814101902826 137.327-------------------------------- supercell ---------------------------------Lattice vectors: a 13.821594874513540 0.000000000000000 0.000000000000000 b -6.910797437256772 11.969852282145517 0.000000000000000 c 0.000000000000000 0.000000000000000 22.469545620000002Atomic positions (fractional): 1 P 0.11111111111111 0.22222222222222 0.16666666666667 30.974 > 1 2 P 0.44444444444444 0.22222222222222 0.16666666666667 30.974 > 1 3 P 0.77777777777778 0.22222222222222 0.16666666666667 30.974 > 1 4 P 0.11111111111111 0.55555555555556 0.16666666666667 30.974 > 1 5 P 0.44444444444444 0.55555555555556 0.16666666666667 30.974 > 1 6 P 0.77777777777778 0.55555555555556 0.16666666666667 30.974 > 1 7 P 0.11111111111111 0.88888888888889 0.16666666666667 30.974 > 1 8 P 0.44444444444444 0.88888888888889 0.16666666666667 30.974 > 1 9 P 0.77777777777778 0.88888888888889 0.16666666666667 30.974 > 1 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 1 11 P 0.33333333333333 0.00000000000000 0.50000000000000 30.974 > 1 12 P 0.66666666666667 0.00000000000000 0.50000000000000 30.974 > 1 13 P 0.00000000000000 0.33333333333333 0.50000000000000 30.974 > 1 14 P 0.33333333333333 0.33333333333333 0.50000000000000 30.974 > 1 15 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 1 16 P 0.00000000000000 0.66666666666667 0.50000000000000 30.974 > 1 17 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 1 18 P 0.66666666666667 0.66666666666667 0.50000000000000 30.974 > 1 19 P 0.22222222222222 0.11111111111111 0.83333333333333 30.974 > 1 20 P 0.55555555555556 0.11111111111111 0.83333333333333 30.974 > 1 21 P 0.88888888888889 0.11111111111111 0.83333333333333 30.974 > 1 22 P 0.22222222222222 0.44444444444444 0.83333333333333 30.974 > 1 23 P 0.55555555555556 0.44444444444444 0.83333333333333 30.974 > 1 24 P 0.88888888888889 0.44444444444444 0.83333333333333 30.974 > 1 25 P 0.22222222222222 0.77777777777778 0.83333333333333 30.974 > 1 26 P 0.55555555555556 0.77777777777778 0.83333333333333 30.974 > 1 27 P 0.88888888888889 0.77777777777778 0.83333333333333 30.974 > 1 28 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 28 29 Cl 0.33333333333333 0.00000000000000 0.00000000000000 35.453 > 28 30 Cl 0.66666666666667 0.00000000000000 0.00000000000000 35.453 > 28 31 Cl 0.00000000000000 0.33333333333333 0.00000000000000 35.453 > 28 32 Cl 0.33333333333333 0.33333333333333 0.00000000000000 35.453 > 28 33 Cl 0.66666666666667 0.33333333333333 0.00000000000000 35.453 > 28 34 Cl 0.00000000000000 0.66666666666667 0.00000000000000 35.453 > 28 35 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 > 28 36 Cl 0.66666666666667 0.66666666666667 0.00000000000000 35.453 > 28 37 Cl 0.22222222222222 0.11111111111111 0.33333333333333 35.453 > 28 38 Cl 0.55555555555556 0.11111111111111 0.33333333333333 35.453 > 28 39 Cl 0.88888888888889 0.11111111111111 0.33333333333333 35.453 > 28 40 Cl 0.22222222222222 0.44444444444444 0.33333333333333 35.453 > 28 41 Cl 0.55555555555556 0.44444444444444 0.33333333333333 35.453 > 28 42 Cl 0.88888888888889 0.44444444444444 0.33333333333333 35.453 > 28 43 Cl 0.22222222222222 0.77777777777778 0.33333333333333 35.453 > 28 44 Cl 0.55555555555556 0.77777777777778 0.33333333333333 35.453 > 28 45 Cl 0.88888888888889 0.77777777777778 0.33333333333333 35.453 > 28 46 Cl 0.11111111111111 0.22222222222222 0.66666666666667 35.453 > 28 47 Cl 0.44444444444444 0.22222222222222 0.66666666666667 35.453 > 28 48 Cl 0.77777777777778 0.22222222222222 0.66666666666667 35.453 > 28 49 Cl 0.11111111111111 0.55555555555556 0.66666666666667 35.453 > 28 50 Cl 0.44444444444444 0.55555555555556 0.66666666666667 35.453 > 28 51 Cl 0.77777777777778 0.55555555555556 0.66666666666667 35.453 > 28 52 Cl 0.11111111111111 0.88888888888889 0.66666666666667 35.453 > 28 53 Cl 0.44444444444444 0.88888888888889 0.66666666666667 35.453 > 28 54 Cl 0.77777777777778 0.88888888888889 0.66666666666667 35.453 > 28 55 Ba 0.00000000000000 0.00000000000000 0.24185898097174 137.327 > 55 56 Ba 0.33333333333333 0.00000000000000 0.24185898097174 137.327 > 55 57 Ba 0.66666666666667 0.00000000000000 0.24185898097174 137.327 > 55 58 Ba 0.00000000000000 0.33333333333333 0.24185898097174 137.327 > 55 59 Ba 0.33333333333333 0.33333333333333 0.24185898097174 137.327 > 55 60 Ba 0.66666666666667 0.33333333333333 0.24185898097174 137.327 > 55 61 Ba 0.00000000000000 0.66666666666667 0.24185898097174 137.327 > 55 62 Ba 0.33333333333333 0.66666666666667 0.24185898097174 137.327 > 55 63 Ba 0.66666666666667 0.66666666666667 0.24185898097174 137.327 > 55 64 Ba 0.22222222222222 0.11111111111111 0.09147435236159 137.327 > 64 65 Ba 0.55555555555556 0.11111111111111 0.09147435236159 137.327 > 64 66 Ba 0.88888888888889 0.11111111111111 0.09147435236159 137.327 > 64 67 Ba 0.22222222222222 0.44444444444444 0.09147435236159 137.327 > 64 68 Ba 0.55555555555556 0.44444444444444 0.09147435236159 137.327 > 64 69 Ba 0.88888888888889 0.44444444444444 0.09147435236159 137.327 > 64 70 Ba 0.22222222222222 0.77777777777778 0.09147435236159 137.327 > 64 71 Ba 0.55555555555556 0.77777777777778 0.09147435236159 137.327 > 64 72 Ba 0.88888888888889 0.77777777777778 0.09147435236159 137.327 > 64 73 Ba 0.22222222222222 0.11111111111111 0.57519231430507 137.327 > 55 74 Ba 0.55555555555556 0.11111111111111 0.57519231430507 137.327 > 55 75 Ba 0.88888888888889 0.11111111111111 0.57519231430507 137.327 > 55 76 Ba 0.22222222222222 0.44444444444444 0.57519231430507 137.327 > 55 77 Ba 0.55555555555556 0.44444444444444 0.57519231430507 137.327 > 55 78 Ba 0.88888888888889 0.44444444444444 0.57519231430507 137.327 > 55 79 Ba 0.22222222222222 0.77777777777778 0.57519231430507 137.327 > 55 80 Ba 0.55555555555556 0.77777777777778 0.57519231430507 137.327 > 55 81 Ba 0.88888888888889 0.77777777777778 0.57519231430507 137.327 > 55 82 Ba 0.11111111111111 0.22222222222222 0.42480768569493 137.327 > 64 83 Ba 0.44444444444444 0.22222222222222 0.42480768569493 137.327 > 64 84 Ba 0.77777777777778 0.22222222222222 0.42480768569493 137.327 > 64 85 Ba 0.11111111111111 0.55555555555556 0.42480768569493 137.327 > 64 86 Ba 0.44444444444444 0.55555555555556 0.42480768569493 137.327 > 64 87 Ba 0.77777777777778 0.55555555555556 0.42480768569493 137.327 > 64 88 Ba 0.11111111111111 0.88888888888889 0.42480768569493 137.327 > 64 89 Ba 0.44444444444444 0.88888888888889 0.42480768569493 137.327 > 64 90 Ba 0.77777777777778 0.88888888888889 0.42480768569493 137.327 > 64 91 Ba 0.11111111111111 0.22222222222222 0.90852564763841 137.327 > 55 92 Ba 0.44444444444444 0.22222222222222 0.90852564763841 137.327 > 55 93 Ba 0.77777777777778 0.22222222222222 0.90852564763841 137.327 > 55 94 Ba 0.11111111111111 0.55555555555556 0.90852564763841 137.327 > 55 95 Ba 0.44444444444444 0.55555555555556 0.90852564763841 137.327 > 55 96 Ba 0.77777777777778 0.55555555555556 0.90852564763841 137.327 > 55 97 Ba 0.11111111111111 0.88888888888889 0.90852564763841 137.327 > 55 98 Ba 0.44444444444444 0.88888888888889 0.90852564763841 137.327 > 55 99 Ba 0.77777777777778 0.88888888888889 0.90852564763841 137.327 > 55 100 Ba 0.00000000000000 0.00000000000000 0.75814101902826 137.327 > 64 101 Ba 0.33333333333333 0.00000000000000 0.75814101902826 137.327 > 64 102 Ba 0.66666666666667 0.00000000000000 0.75814101902826 137.327 > 64 103 Ba 0.00000000000000 0.33333333333333 0.75814101902826 137.327 > 64 104 Ba 0.33333333333333 0.33333333333333 0.75814101902826 137.327 > 64 105 Ba 0.66666666666667 0.33333333333333 0.75814101902826 137.327 > 64 106 Ba 0.00000000000000 0.66666666666667 0.75814101902826 137.327 > 64 107 Ba 0.33333333333333 0.66666666666667 0.75814101902826 137.327 > 64 108 Ba 0.66666666666667 0.66666666666667 0.75814101902826 137.327 > 64----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.7764195 0.0000000 0.0000000 0.0000000 6.7764195 0.0000000 0.0000000 0.0000000 5.0240263-------------------------- Born effective charges -------------------------- 1 P -3.9054540 0.0000000 0.0000000 0.0000000 -3.9054540 0.0000000 0.0000000 0.0000000 -2.2462611 2 Cl -1.6770573 -0.0000000 0.0000000 0.0000000 -1.6770573 0.0000000 0.0000000 0.0000000 -1.9421599 3 Ba 2.7912556 0.0000000 0.0000000 -0.0000000 2.7912556 0.0000000 0.0000000 0.0000000 2.0942105 4 Ba 2.7912556 0.0000000 0.0000000 -0.0000000 2.7912556 0.0000000 0.0000000 0.0000000 2.0942105----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 28, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 55, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:35:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:35:14]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.303599145752258 1.329983586905056 7.489848539999993 b -2.303599145752254 1.329983586905056 7.489848539999993 c 0.000000000000003 -2.659967173810116 7.489848539999993Atomic positions (fractional): 1 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 2 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 3 Ba 0.24185898097174 0.24185898097174 0.24185898097174 137.327 4 Ba 0.75814101902826 0.75814101902826 0.75814101902826 137.327-------------------------------- supercell ---------------------------------Lattice vectors: a 13.821594874513540 0.000000000000000 0.000000000000000 b -6.910797437256772 11.969852282145517 0.000000000000000 c 0.000000000000000 0.000000000000000 22.469545620000002Atomic positions (fractional): 1 P 0.11111111111111 0.22222222222222 0.16666666666667 30.974 > 1 2 P 0.44444444444444 0.22222222222222 0.16666666666667 30.974 > 1 3 P 0.77777777777778 0.22222222222222 0.16666666666667 30.974 > 1 4 P 0.11111111111111 0.55555555555556 0.16666666666667 30.974 > 1 5 P 0.44444444444444 0.55555555555556 0.16666666666667 30.974 > 1 6 P 0.77777777777778 0.55555555555556 0.16666666666667 30.974 > 1 7 P 0.11111111111111 0.88888888888889 0.16666666666667 30.974 > 1 8 P 0.44444444444444 0.88888888888889 0.16666666666667 30.974 > 1 9 P 0.77777777777778 0.88888888888889 0.16666666666667 30.974 > 1 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 1 11 P 0.33333333333333 0.00000000000000 0.50000000000000 30.974 > 1 12 P 0.66666666666667 0.00000000000000 0.50000000000000 30.974 > 1 13 P 0.00000000000000 0.33333333333333 0.50000000000000 30.974 > 1 14 P 0.33333333333333 0.33333333333333 0.50000000000000 30.974 > 1 15 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 1 16 P 0.00000000000000 0.66666666666667 0.50000000000000 30.974 > 1 17 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 1 18 P 0.66666666666667 0.66666666666667 0.50000000000000 30.974 > 1 19 P 0.22222222222222 0.11111111111111 0.83333333333333 30.974 > 1 20 P 0.55555555555556 0.11111111111111 0.83333333333333 30.974 > 1 21 P 0.88888888888889 0.11111111111111 0.83333333333333 30.974 > 1 22 P 0.22222222222222 0.44444444444444 0.83333333333333 30.974 > 1 23 P 0.55555555555556 0.44444444444444 0.83333333333333 30.974 > 1 24 P 0.88888888888889 0.44444444444444 0.83333333333333 30.974 > 1 25 P 0.22222222222222 0.77777777777778 0.83333333333333 30.974 > 1 26 P 0.55555555555556 0.77777777777778 0.83333333333333 30.974 > 1 27 P 0.88888888888889 0.77777777777778 0.83333333333333 30.974 > 1 28 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 28 29 Cl 0.33333333333333 0.00000000000000 0.00000000000000 35.453 > 28 30 Cl 0.66666666666667 0.00000000000000 0.00000000000000 35.453 > 28 31 Cl 0.00000000000000 0.33333333333333 0.00000000000000 35.453 > 28 32 Cl 0.33333333333333 0.33333333333333 0.00000000000000 35.453 > 28 33 Cl 0.66666666666667 0.33333333333333 0.00000000000000 35.453 > 28 34 Cl 0.00000000000000 0.66666666666667 0.00000000000000 35.453 > 28 35 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 > 28 36 Cl 0.66666666666667 0.66666666666667 0.00000000000000 35.453 > 28 37 Cl 0.22222222222222 0.11111111111111 0.33333333333333 35.453 > 28 38 Cl 0.55555555555556 0.11111111111111 0.33333333333333 35.453 > 28 39 Cl 0.88888888888889 0.11111111111111 0.33333333333333 35.453 > 28 40 Cl 0.22222222222222 0.44444444444444 0.33333333333333 35.453 > 28 41 Cl 0.55555555555556 0.44444444444444 0.33333333333333 35.453 > 28 42 Cl 0.88888888888889 0.44444444444444 0.33333333333333 35.453 > 28 43 Cl 0.22222222222222 0.77777777777778 0.33333333333333 35.453 > 28 44 Cl 0.55555555555556 0.77777777777778 0.33333333333333 35.453 > 28 45 Cl 0.88888888888889 0.77777777777778 0.33333333333333 35.453 > 28 46 Cl 0.11111111111111 0.22222222222222 0.66666666666667 35.453 > 28 47 Cl 0.44444444444444 0.22222222222222 0.66666666666667 35.453 > 28 48 Cl 0.77777777777778 0.22222222222222 0.66666666666667 35.453 > 28 49 Cl 0.11111111111111 0.55555555555556 0.66666666666667 35.453 > 28 50 Cl 0.44444444444444 0.55555555555556 0.66666666666667 35.453 > 28 51 Cl 0.77777777777778 0.55555555555556 0.66666666666667 35.453 > 28 52 Cl 0.11111111111111 0.88888888888889 0.66666666666667 35.453 > 28 53 Cl 0.44444444444444 0.88888888888889 0.66666666666667 35.453 > 28 54 Cl 0.77777777777778 0.88888888888889 0.66666666666667 35.453 > 28 55 Ba 0.00000000000000 0.00000000000000 0.24185898097174 137.327 > 55 56 Ba 0.33333333333333 0.00000000000000 0.24185898097174 137.327 > 55 57 Ba 0.66666666666667 0.00000000000000 0.24185898097174 137.327 > 55 58 Ba 0.00000000000000 0.33333333333333 0.24185898097174 137.327 > 55 59 Ba 0.33333333333333 0.33333333333333 0.24185898097174 137.327 > 55 60 Ba 0.66666666666667 0.33333333333333 0.24185898097174 137.327 > 55 61 Ba 0.00000000000000 0.66666666666667 0.24185898097174 137.327 > 55 62 Ba 0.33333333333333 0.66666666666667 0.24185898097174 137.327 > 55 63 Ba 0.66666666666667 0.66666666666667 0.24185898097174 137.327 > 55 64 Ba 0.22222222222222 0.11111111111111 0.09147435236159 137.327 > 64 65 Ba 0.55555555555556 0.11111111111111 0.09147435236159 137.327 > 64 66 Ba 0.88888888888889 0.11111111111111 0.09147435236159 137.327 > 64 67 Ba 0.22222222222222 0.44444444444444 0.09147435236159 137.327 > 64 68 Ba 0.55555555555556 0.44444444444444 0.09147435236159 137.327 > 64 69 Ba 0.88888888888889 0.44444444444444 0.09147435236159 137.327 > 64 70 Ba 0.22222222222222 0.77777777777778 0.09147435236159 137.327 > 64 71 Ba 0.55555555555556 0.77777777777778 0.09147435236159 137.327 > 64 72 Ba 0.88888888888889 0.77777777777778 0.09147435236159 137.327 > 64 73 Ba 0.22222222222222 0.11111111111111 0.57519231430507 137.327 > 55 74 Ba 0.55555555555556 0.11111111111111 0.57519231430507 137.327 > 55 75 Ba 0.88888888888889 0.11111111111111 0.57519231430507 137.327 > 55 76 Ba 0.22222222222222 0.44444444444444 0.57519231430507 137.327 > 55 77 Ba 0.55555555555556 0.44444444444444 0.57519231430507 137.327 > 55 78 Ba 0.88888888888889 0.44444444444444 0.57519231430507 137.327 > 55 79 Ba 0.22222222222222 0.77777777777778 0.57519231430507 137.327 > 55 80 Ba 0.55555555555556 0.77777777777778 0.57519231430507 137.327 > 55 81 Ba 0.88888888888889 0.77777777777778 0.57519231430507 137.327 > 55 82 Ba 0.11111111111111 0.22222222222222 0.42480768569493 137.327 > 64 83 Ba 0.44444444444444 0.22222222222222 0.42480768569493 137.327 > 64 84 Ba 0.77777777777778 0.22222222222222 0.42480768569493 137.327 > 64 85 Ba 0.11111111111111 0.55555555555556 0.42480768569493 137.327 > 64 86 Ba 0.44444444444444 0.55555555555556 0.42480768569493 137.327 > 64 87 Ba 0.77777777777778 0.55555555555556 0.42480768569493 137.327 > 64 88 Ba 0.11111111111111 0.88888888888889 0.42480768569493 137.327 > 64 89 Ba 0.44444444444444 0.88888888888889 0.42480768569493 137.327 > 64 90 Ba 0.77777777777778 0.88888888888889 0.42480768569493 137.327 > 64 91 Ba 0.11111111111111 0.22222222222222 0.90852564763841 137.327 > 55 92 Ba 0.44444444444444 0.22222222222222 0.90852564763841 137.327 > 55 93 Ba 0.77777777777778 0.22222222222222 0.90852564763841 137.327 > 55 94 Ba 0.11111111111111 0.55555555555556 0.90852564763841 137.327 > 55 95 Ba 0.44444444444444 0.55555555555556 0.90852564763841 137.327 > 55 96 Ba 0.77777777777778 0.55555555555556 0.90852564763841 137.327 > 55 97 Ba 0.11111111111111 0.88888888888889 0.90852564763841 137.327 > 55 98 Ba 0.44444444444444 0.88888888888889 0.90852564763841 137.327 > 55 99 Ba 0.77777777777778 0.88888888888889 0.90852564763841 137.327 > 55 100 Ba 0.00000000000000 0.00000000000000 0.75814101902826 137.327 > 64 101 Ba 0.33333333333333 0.00000000000000 0.75814101902826 137.327 > 64 102 Ba 0.66666666666667 0.00000000000000 0.75814101902826 137.327 > 64 103 Ba 0.00000000000000 0.33333333333333 0.75814101902826 137.327 > 64 104 Ba 0.33333333333333 0.33333333333333 0.75814101902826 137.327 > 64 105 Ba 0.66666666666667 0.33333333333333 0.75814101902826 137.327 > 64 106 Ba 0.00000000000000 0.66666666666667 0.75814101902826 137.327 > 64 107 Ba 0.33333333333333 0.66666666666667 0.75814101902826 137.327 > 64 108 Ba 0.66666666666667 0.66666666666667 0.75814101902826 137.327 > 64----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.7764195 0.0000000 0.0000000 0.0000000 6.7764195 0.0000000 0.0000000 0.0000000 5.0240263-------------------------- Born effective charges -------------------------- 1 P -3.9054540 0.0000000 0.0000000 0.0000000 -3.9054540 0.0000000 0.0000000 0.0000000 -2.2462611 2 Cl -1.6770573 -0.0000000 0.0000000 0.0000000 -1.6770573 0.0000000 0.0000000 0.0000000 -1.9421599 3 Ba 2.7912556 0.0000000 0.0000000 -0.0000000 2.7912556 0.0000000 0.0000000 0.0000000 2.0942105 4 Ba 2.7912556 0.0000000 0.0000000 -0.0000000 2.7912556 0.0000000 0.0000000 0.0000000 2.0942105----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 13 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 325, Lambda: 0.21Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/231) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 6.683 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/231) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.345 ( 16.131 9.313 -2.464) 18.788 0.380 ( 17.635 10.181 -4.496) 20.853 0.746 ( 31.094 17.952 9.997) 37.270 2.238 ( 0.030 0.017 -0.551) 0.552 2.296 ( 4.854 2.803 -0.418) 5.621 2.712 ( 0.842 0.486 0.895) 1.322 3.239 ( 5.362 3.096 -23.657) 24.454 3.404 ( -4.898 -2.828 20.682) 21.441 3.665 ( -3.677 -2.123 4.544) 6.219 5.376 ( -0.432 -0.249 0.336) 0.601 6.609 ( -4.242 -2.449 -5.191) 7.137 7.565 ( -2.208 -1.275 -7.276) 7.709======================= Grid point 2 (3/231) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.703 ( 16.685 9.633 -2.309) 19.404 0.753 ( 17.421 10.058 -5.801) 20.935 1.433 ( 27.822 16.063 5.605) 32.611 2.238 ( 0.183 0.106 -0.756) 0.785 2.432 ( 6.992 4.037 -0.459) 8.087 2.739 ( 1.189 0.687 1.147) 1.789 3.279 ( 1.278 0.738 -4.918) 5.135 3.356 ( -0.886 -0.511 -3.140) 3.303 3.581 ( -5.341 -3.083 7.512) 9.719 5.371 ( -0.003 -0.002 0.508) 0.508 6.439 ( -10.688 -6.171 3.562) 12.845 7.464 ( -4.152 -2.397 -9.041) 10.233======================= Grid point 3 (4/231) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( 16.366 9.449 -2.150) 19.019 1.118 ( 17.531 10.121 -6.832) 21.365 2.002 ( 22.054 12.733 -0.931) 25.483 2.240 ( 0.059 0.034 -0.614) 0.617 2.582 ( 6.199 3.579 0.031) 7.158 2.770 ( 1.276 0.737 0.836) 1.694 3.214 ( -5.045 -2.913 3.117) 6.608 3.394 ( 4.053 2.340 -5.898) 7.529 3.494 ( -3.940 -2.275 4.515) 6.410 5.385 ( 1.248 0.721 0.425) 1.503 6.166 ( -15.001 -8.661 5.703) 18.236 7.327 ( -5.269 -3.042 -9.242) 11.065======================= Grid point 4 (5/231) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.405 ( 14.416 8.323 -1.999) 16.766 1.493 ( 18.278 10.553 -6.751) 22.159 2.233 ( -0.653 -0.377 -0.216) 0.785 2.380 ( 12.523 7.230 -7.594) 16.333 2.712 ( 5.601 3.234 1.987) 6.766 2.801 ( 1.334 0.770 0.379) 1.586 3.118 ( -5.066 -2.925 8.845) 10.604 3.407 ( -2.505 -1.446 2.312) 3.703 3.499 ( 4.335 2.503 -5.187) 7.208 5.428 ( 2.390 1.380 0.181) 2.766 5.830 ( -16.256 -9.385 4.900) 19.400 7.175 ( -5.479 -3.164 -8.021) 10.216======================= Grid point 5 (6/231) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.682 ( 10.780 6.224 -1.723) 12.566 1.879 ( 17.784 10.268 -5.731) 21.320 2.206 ( -1.733 -1.000 0.275) 2.019 2.520 ( 3.633 2.097 -6.968) 8.133 2.828 ( 2.601 1.502 2.624) 3.988 2.830 ( 1.122 0.648 0.072) 1.298 3.064 ( -2.315 -1.337 10.233) 10.577 3.359 ( -2.045 -1.181 0.320) 2.383 3.575 ( 3.470 2.003 -4.209) 5.811 5.484 ( 2.399 1.385 -0.010) 2.770 5.506 ( -13.177 -7.608 2.879) 15.485 7.040 ( -4.250 -2.454 -5.549) 7.408======================= Grid point 6 (7/231) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.857 ( 4.782 2.761 -0.880) 5.592 2.165 ( -1.647 -0.951 0.374) 1.938 2.194 ( 9.813 5.665 -3.123) 11.753 2.541 ( 0.338 0.195 -2.961) 2.987 2.828 ( -2.130 -1.230 4.127) 4.804 2.848 ( 0.449 0.259 -0.010) 0.519 3.077 ( 0.401 0.232 3.234) 3.267 3.322 ( -1.050 -0.606 -0.365) 1.266 3.616 ( 1.158 0.668 -1.953) 2.367 5.300 ( -5.158 -2.978 0.874) 6.020 5.524 ( 1.009 0.583 -0.032) 1.166 6.960 ( -1.609 -0.929 -1.994) 2.726======================= Grid point 14 (8/231) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.421 ( -0.000 21.027 1.683) 21.094 0.427 ( -0.000 17.620 12.214) 21.440 0.729 ( -0.000 34.600 7.931) 35.497 2.236 ( 0.000 0.005 -1.030) 1.030 2.292 ( 0.000 5.537 -1.123) 5.650 2.707 ( -0.000 0.716 0.055) 0.719 3.149 ( 0.000 9.253 -21.788) 23.671 3.470 ( -0.000 -9.581 11.687) 15.113 3.695 ( -0.000 -5.253 12.861) 13.892 5.372 ( 0.000 -0.663 -0.436) 0.794 6.551 ( 0.000 -0.807 -15.175) 15.197 7.566 ( 0.000 -0.473 -6.512) 6.529======================= Grid point 15 (9/231) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.607 ( 4.053 16.538 6.281) 18.149 0.731 ( 7.243 21.344 -1.814) 22.613 1.262 ( 18.254 26.651 7.461) 33.154 2.253 ( 0.829 1.403 -1.586) 2.274 2.365 ( 3.470 5.272 -0.987) 6.388 2.730 ( 1.307 0.893 0.651) 1.711 3.207 ( 4.161 4.514 -11.396) 12.944 3.375 ( -3.240 -5.203 -1.632) 6.343 3.652 ( -3.652 -5.007 11.261) 12.854 5.366 ( 0.222 -0.597 -0.047) 0.639 6.478 ( -1.636 -8.593 -1.840) 8.938 7.485 ( -4.695 -1.667 -7.999) 9.424======================= Grid point 16 (10/231) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( 10.896 13.397 0.733) 17.284 1.060 ( 9.163 20.189 -3.360) 22.424 1.809 ( 17.954 18.711 1.533) 25.977 2.273 ( -0.858 4.236 -1.673) 4.634 2.494 ( 6.972 2.840 -0.010) 7.528 2.765 ( 1.196 1.349 0.767) 1.959 3.236 ( -1.472 -4.606 -0.255) 4.842 3.316 ( 3.713 2.102 -9.009) 9.968 3.567 ( -4.991 -3.805 7.660) 9.903 5.373 ( 0.884 0.146 0.305) 0.947 6.303 ( -8.548 -10.672 4.491) 14.392 7.342 ( -5.429 -3.402 -9.488) 11.449======================= Grid point 17 (11/231) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.219 ( 14.121 10.871 -2.931) 18.060 1.398 ( 10.041 18.686 -3.302) 21.469 2.191 ( 10.985 7.281 -3.368) 13.603 2.302 ( 0.133 7.344 -4.118) 8.421 2.644 ( 7.072 3.262 2.312) 8.124 2.802 ( 0.942 2.124 0.552) 2.388 3.155 ( -1.772 -6.179 5.003) 8.146 3.396 ( 4.967 1.880 -5.850) 7.901 3.477 ( -3.939 -2.086 2.861) 5.297 5.402 ( 1.806 0.722 0.420) 1.990 6.032 ( -14.040 -8.773 5.467) 17.435 7.183 ( -4.708 -5.158 -8.956) 11.356======================= Grid point 18 (12/231) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.545 ( 14.212 9.209 -3.902) 17.379 1.727 ( 10.710 15.693 -3.461) 19.312 2.262 ( -2.569 3.700 -0.334) 4.516 2.425 ( 6.797 2.749 -8.196) 10.997 2.790 ( 4.220 3.299 1.551) 5.576 2.845 ( 1.030 3.577 0.994) 3.853 3.099 ( -0.990 -5.570 9.674) 11.207 3.392 ( -3.019 -1.134 0.760) 3.314 3.493 ( 5.192 0.468 -5.519) 7.592 5.432 ( 1.074 -2.116 0.818) 2.510 5.740 ( -14.728 -1.663 3.534) 15.237 7.035 ( -3.012 -5.847 -6.743) 9.420======================= Grid point 19 (13/231) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.817 ( 8.531 8.908 -2.912) 12.673 2.012 ( 9.742 6.748 -3.407) 12.331 2.248 ( -2.304 5.061 -1.047) 5.659 2.497 ( 3.234 0.129 -4.903) 5.875 2.833 ( -0.518 -0.255 0.725) 0.926 2.898 ( -0.695 3.475 2.013) 4.076 3.087 ( 0.269 -2.653 8.305) 8.723 3.338 ( -2.104 -1.089 -0.351) 2.395 3.552 ( 4.324 -1.255 -4.343) 6.255 5.348 ( -4.850 -6.781 1.681) 8.505 5.612 ( -6.070 8.231 0.633) 10.246 6.935 ( -0.262 -5.132 -3.318) 6.116======================= Grid point 20 (14/231) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.952 ( -2.986 7.402 -0.586) 8.004 2.088 ( 2.418 -4.181 -0.934) 4.919 2.300 ( -1.002 4.254 -1.776) 4.718 2.520 ( 2.191 -0.573 -1.618) 2.783 2.798 ( -1.218 -1.209 -0.991) 1.982 2.903 ( -2.863 3.542 -0.249) 4.561 3.084 ( -1.151 -1.559 3.120) 3.673 3.314 ( 0.342 -0.060 0.293) 0.454 3.585 ( 2.939 -2.690 -0.686) 4.043 5.261 ( 0.318 -1.473 0.562) 1.608 5.612 ( -4.716 7.983 0.064) 9.272 6.912 ( 3.087 -3.480 0.576) 4.688======================= Grid point 21 (15/231) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.842 ( -11.892 -1.243 2.113) 12.142 2.031 ( -7.551 -6.437 0.120) 9.923 2.253 ( -3.993 4.364 -0.110) 5.916 2.544 ( 0.598 -2.055 4.004) 4.540 2.802 ( 2.573 0.861 -6.286) 6.846 2.877 ( -2.944 2.044 -1.278) 3.805 3.033 ( -2.743 -2.285 -1.613) 3.918 3.342 ( 1.573 1.231 0.455) 2.049 3.586 ( 0.265 -3.690 2.246) 4.328 5.336 ( 7.666 0.795 -0.674) 7.737 5.607 ( -4.536 8.780 -0.454) 9.892 6.973 ( 6.109 -1.636 3.945) 7.453======================= Grid point 22 (16/231) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.581 ( -15.168 -6.843 3.220) 16.949 1.756 ( -17.165 -3.598 1.924) 17.643 2.260 ( -1.690 3.928 -0.764) 4.344 2.512 ( -4.646 -3.733 8.724) 10.565 2.770 ( -5.610 -2.203 -2.866) 6.674 2.838 ( -2.966 0.919 -0.465) 3.139 3.001 ( 4.936 -0.695 -8.837) 10.145 3.383 ( 1.556 1.850 -1.113) 2.661 3.539 ( -2.217 -4.108 3.509) 5.840 5.425 ( 1.793 -2.141 -0.416) 2.824 5.709 ( 7.088 11.730 -2.591) 13.948 7.101 ( 7.895 -0.172 5.916) 9.867======================= Grid point 23 (17/231) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( -16.832 -7.913 3.183) 18.869 1.432 ( -19.864 -0.946 2.950) 20.104 2.211 ( -9.325 -4.729 0.692) 10.478 2.347 ( -12.246 2.162 4.463) 13.212 2.626 ( -4.855 -4.875 -1.612) 7.066 2.797 ( -2.471 0.275 -0.407) 2.519 3.100 ( 8.689 0.666 -5.384) 10.244 3.415 ( 0.572 1.184 -2.855) 3.143 3.480 ( -1.439 -2.368 4.134) 4.977 5.398 ( -1.500 -1.274 -0.317) 1.993 5.985 ( 13.637 8.441 -3.676) 16.454 7.261 ( 8.069 0.720 6.109) 10.146======================= Grid point 24 (18/231) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.900 ( -17.778 -5.873 2.019) 18.831 1.096 ( -21.194 0.229 3.065) 21.416 1.795 ( -28.196 -6.751 -0.838) 29.005 2.284 ( -3.374 3.150 0.442) 4.637 2.494 ( -5.374 -4.468 -0.214) 6.992 2.758 ( -2.005 -0.067 -0.483) 2.063 3.232 ( 6.405 0.659 -1.033) 6.521 3.390 ( -2.023 -1.122 2.804) 3.635 3.502 ( 3.512 1.057 -2.393) 4.380 5.369 ( -0.578 -0.487 -0.313) 0.818 6.266 ( 13.616 4.040 -2.639) 14.446 7.415 ( 6.914 0.959 4.404) 8.253======================= Grid point 25 (19/231) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.572 ( -17.850 -0.000 0.000) 17.850 0.745 ( -21.951 -0.000 0.000) 21.951 1.220 ( -34.514 -0.000 0.000) 34.514 2.261 ( -1.579 -0.000 0.000) 1.579 2.370 ( -6.193 -0.000 0.000) 6.193 2.727 ( -1.525 -0.000 0.000) 1.525 3.293 ( 1.214 0.000 -0.000) 1.214 3.365 ( -1.288 -0.000 0.000) 1.288 3.585 ( 5.690 0.000 -0.000) 5.690 5.367 ( 0.436 0.000 -0.000) 0.436 6.487 ( 10.870 0.000 -0.000) 10.870 7.529 ( 4.833 0.000 -0.000) 4.833======================= Grid point 28 (20/231) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( -0.000 20.198 0.434) 20.203 0.841 ( -0.000 17.300 9.666) 19.817 1.433 ( -0.000 33.096 6.112) 33.655 2.224 ( 0.000 -0.125 -2.168) 2.172 2.417 ( 0.000 7.754 -1.746) 7.948 2.727 ( -0.000 1.297 0.158) 1.307 3.187 ( 0.000 4.884 -8.171) 9.520 3.326 ( 0.000 -6.839 -6.337) 9.323 3.670 ( -0.000 -5.731 11.015) 12.416 5.359 ( 0.000 -0.052 -0.554) 0.557 6.375 ( 0.000 -11.154 -2.178) 11.364 7.491 ( 0.000 -2.627 -6.116) 6.657======================= Grid point 29 (21/231) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( -0.187 17.855 4.145) 18.331 1.123 ( 6.664 19.001 1.168) 20.170 1.819 ( 6.751 26.097 1.942) 27.026 2.267 ( 5.077 2.000 -2.018) 5.818 2.475 ( -0.196 6.359 -0.850) 6.419 2.757 ( 1.492 1.543 0.340) 2.173 3.191 ( -0.263 -5.766 -2.765) 6.400 3.259 ( 1.784 1.812 -8.518) 8.889 3.623 ( -3.141 -4.475 7.212) 9.050 5.365 ( 0.499 0.736 -0.130) 0.899 6.255 ( -0.094 -14.219 1.710) 14.322 7.387 ( -5.884 -3.253 -6.776) 9.546======================= Grid point 30 (22/231) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.191 ( 4.407 15.850 0.139) 16.452 1.433 ( 8.229 18.884 0.218) 20.600 2.106 ( 6.849 11.480 -4.887) 14.233 2.373 ( 0.208 7.467 -4.778) 8.867 2.575 ( 6.273 5.891 4.220) 9.585 2.803 ( 1.691 2.268 0.401) 2.857 3.105 ( 0.097 -8.388 1.227) 8.478 3.316 ( 3.899 2.609 -5.971) 7.594 3.540 ( -4.450 -2.788 3.231) 6.165 5.389 ( 1.023 1.320 0.489) 1.740 6.100 ( -3.872 -12.910 3.858) 14.020 7.207 ( -7.576 -4.525 -7.481) 11.569======================= Grid point 31 (23/231) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.435 ( 8.786 13.013 -3.167) 16.018 1.750 ( 7.641 18.040 0.583) 19.600 2.280 ( 7.428 4.840 -4.856) 10.109 2.376 ( -3.095 4.150 -5.308) 7.415 2.766 ( 5.040 6.524 2.648) 8.659 2.860 ( 1.787 3.321 0.678) 3.831 3.054 ( 1.540 -7.621 6.233) 9.965 3.385 ( 4.270 0.813 -4.986) 6.614 3.453 ( -3.969 -1.530 0.215) 4.259 5.412 ( 0.142 -0.842 1.182) 1.458 5.922 ( -7.418 -5.010 3.384) 9.569 7.015 ( -5.661 -6.365 -6.872) 10.945======================= Grid point 32 (24/231) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.703 ( 11.135 9.882 -4.634) 15.592 2.019 ( 4.537 14.913 0.795) 15.608 2.337 ( -3.413 2.791 -3.175) 5.433 2.415 ( 5.311 2.897 -3.221) 6.853 2.849 ( -0.066 1.952 0.295) 1.975 2.931 ( 1.975 2.927 2.263) 4.194 3.057 ( 2.442 -3.547 6.946) 8.173 3.371 ( -3.467 -1.287 -0.717) 3.767 3.442 ( 4.424 -1.709 -5.132) 6.987 5.356 ( -3.276 -5.911 1.786) 6.990 5.821 ( -6.741 7.438 1.360) 10.130 6.865 ( -1.427 -7.625 -4.460) 8.948======================= Grid point 33 (25/231) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.938 ( 8.860 5.609 -4.737) 11.507 2.151 ( -4.726 9.068 1.432) 10.325 2.324 ( 0.786 3.033 -2.055) 3.747 2.474 ( 1.445 -0.364 -1.637) 2.214 2.829 ( -2.748 0.128 -0.315) 2.769 2.984 ( -1.369 4.203 0.700) 4.476 3.086 ( 0.954 -1.712 4.601) 5.002 3.310 ( -0.827 -1.523 -0.548) 1.818 3.479 ( 4.771 -3.499 -2.464) 6.409 5.253 ( -2.050 -4.366 1.247) 4.982 5.816 ( -6.825 12.256 0.127) 14.029 6.800 ( 3.521 -7.334 -0.936) 8.189======================= Grid point 34 (26/231) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.995 ( -4.792 -4.526 0.257) 6.596 2.115 ( -6.619 8.762 -1.735) 11.117 2.344 ( -2.015 2.091 -0.228) 2.913 2.495 ( 3.400 -1.540 0.282) 3.743 2.773 ( -2.336 0.254 -5.368) 5.859 2.959 ( -4.378 2.457 -0.619) 5.058 3.071 ( -2.563 -1.504 2.251) 3.728 3.327 ( 2.110 1.024 1.050) 2.570 3.514 ( 3.960 -4.397 0.772) 5.967 5.243 ( 3.656 -0.885 0.394) 3.782 5.808 ( -7.758 11.471 -0.563) 13.860 6.835 ( 7.543 -5.303 2.179) 9.474======================= Grid point 35 (27/231) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( -13.570 -5.775 2.366) 14.936 1.999 ( -13.111 2.222 -1.275) 13.359 2.346 ( -2.626 5.747 -1.737) 6.553 2.523 ( 1.191 -3.642 6.566) 7.602 2.753 ( 3.189 -0.730 -9.084) 9.655 2.906 ( -4.087 1.418 0.322) 4.338 2.988 ( -5.730 -1.573 0.209) 5.946 3.378 ( 1.442 2.421 -0.028) 2.818 3.516 ( 0.899 -4.729 1.912) 5.179 5.334 ( 6.328 -0.260 -0.208) 6.337 5.794 ( -4.386 9.302 -1.105) 10.343 6.954 ( 9.774 -2.694 3.544) 10.740======================= Grid point 36 (28/231) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.484 ( -16.372 -3.766 1.749) 16.890 1.749 ( -17.519 0.690 0.067) 17.532 2.310 ( -5.735 1.439 -1.073) 6.009 2.527 ( -1.289 -0.408 7.296) 7.420 2.698 ( -9.434 -2.227 -4.249) 10.584 2.852 ( -3.667 0.579 -0.053) 3.713 2.940 ( 5.890 -0.658 -3.413) 6.839 3.417 ( 0.402 2.628 -1.813) 3.218 3.480 ( -0.491 -3.731 2.651) 4.603 5.396 ( 1.188 -0.708 -0.172) 1.394 5.873 ( 6.028 5.486 -1.320) 8.257 7.120 ( 10.292 -0.725 2.735) 10.673======================= Grid point 37 (29/231) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.180 ( -17.964 -0.000 0.000) 17.964 1.442 ( -19.514 -0.000 0.000) 19.514 2.152 ( -15.602 -0.000 0.000) 15.602 2.433 ( -12.990 -0.000 0.000) 12.990 2.532 ( -2.257 -0.000 0.000) 2.257 2.799 ( -2.876 -0.000 0.000) 2.876 3.086 ( 10.267 0.000 -0.000) 10.267 3.415 ( -1.331 -0.000 0.000) 1.331 3.471 ( 0.861 0.000 -0.000) 0.861 5.383 ( -1.316 -0.000 0.000) 1.316 6.061 ( 12.448 0.000 -0.000) 12.448 7.288 ( 9.301 0.000 -0.000) 9.301======================= Grid point 42 (30/231) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( -0.000 18.238 -1.777) 18.324 1.216 ( -0.000 15.789 6.006) 16.893 2.059 ( -0.000 27.798 0.512) 27.802 2.200 ( 0.000 -0.514 -2.993) 3.037 2.549 ( -0.000 7.024 -0.317) 7.031 2.760 ( -0.000 1.864 0.329) 1.892 3.108 ( 0.000 -9.051 -3.516) 9.711 3.250 ( 0.000 4.100 -5.550) 6.900 3.628 ( -0.000 -4.057 4.510) 6.067 5.372 ( 0.000 1.848 -0.292) 1.871 6.104 ( -0.000 -16.393 2.084) 16.525 7.385 ( 0.000 -4.108 -5.629) 6.968======================= Grid point 43 (31/231) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( -0.976 16.453 -0.744) 16.499 1.463 ( 7.663 15.076 1.360) 16.966 2.146 ( -1.319 6.322 -4.873) 8.090 2.365 ( 6.337 9.392 -7.177) 13.412 2.627 ( 0.019 10.609 5.982) 12.179 2.796 ( 1.685 2.210 0.309) 2.797 3.017 ( 0.391 -8.373 0.018) 8.382 3.285 ( 1.400 3.420 -3.807) 5.306 3.582 ( -2.587 -2.776 1.352) 4.028 5.397 ( 0.367 2.522 0.245) 2.561 5.970 ( 1.972 -16.282 2.924) 16.660 7.269 ( -6.261 -4.490 -5.604) 9.527======================= Grid point 44 (32/231) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.476 ( 1.823 14.243 -3.312) 14.737 1.767 ( 10.465 14.434 2.005) 17.941 2.201 ( 3.903 3.885 -5.252) 7.610 2.432 ( 0.371 2.975 -7.357) 7.945 2.785 ( 2.202 8.405 5.651) 10.364 2.851 ( 2.110 1.825 -0.141) 2.794 2.976 ( 1.841 -4.140 3.963) 6.020 3.329 ( 1.972 2.138 -3.221) 4.340 3.507 ( -3.866 -1.361 -0.837) 4.184 5.418 ( -0.707 0.263 1.262) 1.470 5.887 ( 3.004 -10.184 2.423) 10.891 7.070 ( -9.159 -4.926 -5.576) 11.800======================= Grid point 45 (33/231) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.652 ( 5.870 11.489 -4.124) 13.545 2.072 ( 7.826 13.308 3.152) 15.757 2.289 ( 4.689 0.884 -4.942) 6.870 2.453 ( -0.164 6.208 -2.585) 6.727 2.842 ( 2.403 -5.487 5.223) 7.948 2.905 ( 1.703 3.436 -0.539) 3.872 3.029 ( 2.070 2.976 3.047) 4.736 3.362 ( 1.840 0.012 -3.482) 3.939 3.422 ( -4.435 -1.006 -1.842) 4.907 5.364 ( -3.368 -5.071 1.871) 6.368 5.910 ( 3.368 2.060 1.307) 4.159 6.852 ( -7.720 -6.190 -4.673) 10.943======================= Grid point 46 (34/231) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.849 ( 7.392 7.940 -4.038) 11.575 2.282 ( 2.737 9.795 3.316) 10.697 2.321 ( 0.776 0.304 -3.395) 3.496 2.492 ( -2.852 3.816 0.126) 4.766 2.860 ( 1.520 -1.309 2.714) 3.375 2.979 ( 4.804 2.116 0.944) 5.334 3.086 ( 0.285 2.366 1.611) 2.876 3.310 ( -3.447 -4.081 -3.393) 6.328 3.384 ( 1.786 -1.194 -1.770) 2.783 5.254 ( -3.267 -5.313 1.366) 6.385 6.013 ( -0.484 11.108 0.541) 11.131 6.684 ( -1.605 -8.771 -2.409) 9.237======================= Grid point 47 (35/231) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.985 ( 2.660 2.429 -2.665) 4.481 2.302 ( -4.201 3.581 -1.753) 5.792 2.394 ( -0.263 5.759 3.481) 6.735 2.440 ( -1.413 -2.135 -0.186) 2.567 2.838 ( -5.054 1.338 -2.549) 5.816 3.050 ( -2.868 2.268 -1.298) 3.880 3.087 ( -0.515 -0.520 1.831) 1.971 3.274 ( 5.254 -1.924 0.875) 5.664 3.405 ( 3.436 -2.678 -0.488) 4.384 5.194 ( 0.584 -2.407 0.680) 2.569 6.063 ( -8.158 12.576 -0.528) 14.999 6.642 ( 7.571 -8.659 0.518) 11.514======================= Grid point 48 (36/231) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.928 ( -8.416 -2.085 0.088) 8.671 2.217 ( -9.382 2.296 -0.808) 9.692 2.417 ( -0.207 5.802 -2.710) 6.407 2.471 ( 3.032 -2.751 4.736) 6.260 2.719 ( -5.088 -1.545 -4.649) 7.063 2.993 ( -4.256 1.057 0.364) 4.401 3.059 ( -3.047 -0.619 0.383) 3.133 3.369 ( 3.392 2.718 0.497) 4.375 3.436 ( 3.685 -4.114 0.756) 5.574 5.233 ( 5.058 -0.376 0.158) 5.074 5.991 ( -9.888 6.256 -0.640) 11.718 6.755 ( 11.396 -3.419 1.406) 11.981======================= Grid point 49 (37/231) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.723 ( -13.795 -0.000 0.000) 13.795 2.024 ( -14.556 -0.000 0.000) 14.556 2.416 ( -5.136 -0.000 0.000) 5.136 2.503 ( 3.062 0.000 -0.000) 3.062 2.696 ( 3.972 0.000 -0.000) 3.972 2.926 ( -4.463 -0.000 0.000) 4.463 2.973 ( -6.795 -0.000 0.000) 6.795 3.426 ( 0.858 0.000 -0.000) 0.858 3.450 ( 1.484 0.000 -0.000) 1.484 5.330 ( 5.826 0.000 -0.000) 5.826 5.889 ( -4.572 -0.000 0.000) 4.572 6.936 ( 11.401 0.000 -0.000) 11.401======================= Grid point 56 (38/231) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.492 ( 0.000 14.569 -5.859) 15.703 1.519 ( -0.000 12.511 1.956) 12.663 2.168 ( 0.000 -0.722 -2.521) 2.622 2.353 ( 0.000 5.469 -12.755) 13.878 2.777 ( -0.000 13.027 8.278) 15.435 2.802 ( -0.000 2.201 0.414) 2.239 2.950 ( -0.000 -4.460 1.776) 4.800 3.300 ( 0.000 3.774 -1.790) 4.177 3.580 ( 0.000 -1.958 -0.925) 2.166 5.426 ( -0.000 3.614 0.096) 3.616 5.796 ( -0.000 -16.786 3.284) 17.104 7.260 ( 0.000 -4.929 -4.802) 6.881======================= Grid point 57 (39/231) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( -0.647 11.682 -7.273) 13.777 1.714 ( 9.022 10.382 0.393) 13.760 2.174 ( 2.083 1.630 -1.977) 3.302 2.362 ( 3.414 -0.862 -10.175) 10.767 2.834 ( 0.178 -0.536 1.354) 1.467 2.851 ( 0.404 0.231 5.075) 5.096 2.990 ( 0.070 9.051 3.416) 9.675 3.336 ( 0.076 3.790 -0.392) 3.811 3.544 ( -2.198 -0.158 -2.259) 3.156 5.448 ( -1.591 1.213 1.002) 2.238 5.703 ( 5.576 -11.851 2.348) 13.306 7.144 ( -6.195 -4.666 -4.371) 8.903======================= Grid point 58 (40/231) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.668 ( 2.701 8.629 -6.478) 11.122 2.008 ( 13.044 9.414 1.958) 16.205 2.243 ( 2.697 3.566 -0.973) 4.576 2.403 ( 6.884 -0.786 -6.526) 9.518 2.784 ( -1.664 -6.166 4.948) 8.079 2.912 ( 2.522 2.675 0.857) 3.775 3.069 ( -0.536 5.932 1.486) 6.139 3.360 ( -0.746 2.153 -0.466) 2.325 3.488 ( -4.519 1.193 -2.480) 5.291 5.383 ( -3.772 -4.867 1.851) 6.430 5.784 ( 10.248 -1.550 0.795) 10.395 6.949 ( -9.939 -4.037 -3.705) 11.350======================= Grid point 59 (41/231) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.799 ( 6.011 6.202 -3.912) 9.481 2.275 ( 6.960 5.233 0.620) 8.730 2.305 ( 1.793 3.276 1.139) 3.904 2.548 ( 7.255 5.308 -3.748) 9.739 2.724 ( 3.391 -8.317 5.671) 10.622 2.979 ( 1.593 3.512 -0.026) 3.856 3.105 ( -0.030 2.323 0.598) 2.399 3.347 ( -3.365 0.329 -1.240) 3.602 3.390 ( -5.034 -0.798 -2.416) 5.641 5.271 ( -4.056 -4.701 1.211) 6.326 5.987 ( 11.573 4.123 0.537) 12.297 6.723 ( -10.785 -4.360 -2.503) 11.899======================= Grid point 60 (42/231) =======================q-point: ( 0.62 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.938 ( 5.620 3.011 -1.869) 6.644 2.336 ( 0.652 3.137 -2.059) 3.809 2.383 ( 1.511 -1.696 2.975) 3.743 2.559 ( -5.444 2.766 0.614) 6.137 2.864 ( 8.065 0.087 1.438) 8.192 3.047 ( 2.668 4.718 -0.013) 5.420 3.124 ( 1.571 -0.293 0.047) 1.599 3.194 ( -7.399 -4.368 -1.943) 8.809 3.363 ( 0.462 -0.371 -0.431) 0.733 5.186 ( -2.115 -2.118 0.482) 3.032 6.229 ( 7.756 9.838 0.371) 12.533 6.498 ( -6.932 -8.567 -0.964) 11.062======================= Grid point 61 (43/231) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.000 ( -0.389 -0.000 0.000) 0.389 2.324 ( -3.666 -0.000 0.000) 3.666 2.401 ( 3.004 0.000 -0.000) 3.004 2.495 ( -4.444 -0.000 0.000) 4.444 2.838 ( -8.591 -0.000 0.000) 8.591 3.060 ( -3.022 -0.000 0.000) 3.022 3.089 ( -1.667 -0.000 0.000) 1.667 3.261 ( 10.582 0.000 -0.000) 10.582 3.376 ( 1.456 0.000 -0.000) 1.456 5.172 ( 1.620 0.000 -0.000) 1.620 6.218 ( -12.910 -0.000 0.000) 12.910 6.527 ( 13.441 0.000 -0.000) 13.441======================= Grid point 70 (44/231) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.646 ( 0.000 6.719 -11.140) 13.009 1.717 ( 0.000 7.573 -1.206) 7.669 2.146 ( 0.000 -0.208 -0.661) 0.693 2.302 ( 0.000 0.533 -6.511) 6.532 2.829 ( -0.000 -5.198 4.910) 7.151 2.845 ( -0.000 1.828 0.308) 1.854 3.091 ( -0.000 7.113 1.554) 7.280 3.380 ( -0.000 3.557 1.386) 3.818 3.570 ( 0.000 3.517 -1.844) 3.971 5.500 ( -0.000 3.628 0.278) 3.639 5.530 ( -0.000 -12.265 2.812) 12.583 7.139 ( 0.000 -4.335 -3.501) 5.572======================= Grid point 71 (45/231) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.662 ( 1.710 3.185 -8.742) 9.460 1.874 ( 11.316 6.152 -0.667) 12.898 2.193 ( 5.340 0.014 -0.305) 5.348 2.306 ( 0.713 1.728 -3.372) 3.855 2.780 ( -1.580 -4.639 3.529) 6.039 2.885 ( 2.595 1.212 0.651) 2.937 3.132 ( -0.779 3.105 0.001) 3.201 3.395 ( -0.959 0.878 0.219) 1.318 3.587 ( -3.649 5.393 -0.344) 6.520 5.400 ( -3.246 -5.811 1.726) 6.876 5.612 ( 8.171 0.252 0.447) 8.187 7.041 ( -5.899 -3.129 -2.560) 7.152======================= Grid point 72 (46/231) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.728 ( 5.496 2.069 -3.436) 6.804 2.176 ( 14.532 6.924 1.735) 16.190 2.297 ( 7.116 -1.460 0.208) 7.268 2.333 ( 4.501 -0.248 -3.281) 5.576 2.716 ( -2.797 -2.909 2.171) 4.583 2.952 ( 3.625 0.967 0.292) 3.763 3.137 ( -0.965 1.222 -0.044) 1.558 3.379 ( -1.218 0.133 -0.127) 1.232 3.523 ( -8.443 2.273 -0.628) 8.766 5.305 ( -3.776 -2.948 0.796) 4.856 5.793 ( 12.601 0.794 0.192) 12.627 6.875 ( -10.240 -1.616 -1.351) 10.454======================= Grid point 73 (47/231) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.842 ( 6.860 0.000 -0.000) 6.860 2.336 ( 0.966 0.000 -0.000) 0.966 2.343 ( 3.471 0.000 -0.000) 3.471 2.593 ( 20.503 0.000 -0.000) 20.503 2.648 ( -4.029 -0.000 0.000) 4.029 3.019 ( 3.553 0.000 -0.000) 3.553 3.124 ( -1.229 -0.000 0.000) 1.229 3.357 ( -11.620 -0.000 0.000) 11.620 3.363 ( -0.681 -0.000 0.000) 0.681 5.227 ( -3.777 -0.000 0.000) 3.777 6.036 ( 15.202 0.000 -0.000) 15.202 6.668 ( -12.945 -0.000 0.000) 12.945======================= Grid point 85 (48/231) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.632 ( 0.000 0.315 -6.307) 6.315 1.800 ( 0.000 2.323 -1.161) 2.597 2.147 ( -0.000 0.180 0.235) 0.296 2.323 ( 0.000 2.637 -1.101) 2.858 2.764 ( -0.000 -3.358 2.287) 4.063 2.872 ( -0.000 0.710 0.106) 0.718 3.155 ( 0.000 0.982 -0.430) 1.072 3.405 ( 0.000 -0.117 -0.255) 0.281 3.674 ( -0.000 4.279 0.668) 4.331 5.380 ( -0.000 -4.422 1.104) 4.558 5.555 ( -0.000 1.519 0.142) 1.526 7.060 ( 0.000 -1.788 -1.336) 2.232======================= Grid point 86 (49/231) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.651 ( 3.473 0.000 -0.000) 3.473 1.932 ( 13.899 0.000 -0.000) 13.899 2.183 ( 3.863 0.000 -0.000) 3.863 2.333 ( -0.176 -0.000 0.000) 0.176 2.740 ( -1.332 -0.000 0.000) 1.332 2.900 ( 2.737 0.000 -0.000) 2.737 3.154 ( -0.524 -0.000 0.000) 0.524 3.397 ( -0.818 -0.000 0.000) 0.818 3.654 ( -4.999 -0.000 0.000) 4.999 5.342 ( -2.177 -0.000 0.000) 2.177 5.625 ( 7.371 0.000 -0.000) 7.371 7.000 ( -5.733 -0.000 0.000) 5.733======================= Grid point 187 (50/231) =======================q-point: ( 0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.220 ( -0.000 0.000 21.069) 21.069 0.220 ( -0.000 0.000 21.069) 21.069 0.313 ( -0.000 0.000 30.260) 30.260 2.231 ( 0.000 -0.000 -1.580) 1.580 2.231 ( 0.000 -0.000 -1.580) 1.580 2.705 ( -0.000 0.000 1.043) 1.043 2.705 ( -0.000 0.000 1.043) 1.043 3.658 ( 0.000 -0.000 -7.959) 7.959 4.578 ( -0.000 0.000 3.875) 3.875 5.380 ( 0.000 -0.000 -0.129) 0.129 5.380 ( 0.000 -0.000 -0.129) 0.129 7.509 ( -0.000 0.000 0.100) 0.100======================= Grid point 188 (51/231) =======================q-point: ( 0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.385 ( 11.468 6.621 9.480) 16.286 0.389 ( 11.878 6.858 7.610) 15.685 0.887 ( 26.761 15.450 15.880) 34.742 2.225 ( 0.107 0.062 -1.931) 1.935 2.284 ( 5.066 2.925 -1.761) 6.109 2.725 ( 0.917 0.529 1.583) 1.904 3.026 ( 12.309 7.107 -16.229) 21.573 3.489 ( -9.067 -5.235 -3.199) 10.948 3.820 ( -11.994 -6.925 22.213) 26.177 5.379 ( -0.285 -0.164 0.159) 0.365 6.463 ( 14.614 8.437 -20.374) 26.455 7.466 ( -3.208 -1.852 -9.022) 9.753======================= Grid point 189 (52/231) =======================q-point: ( 0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.707 ( 15.200 8.776 -2.203) 17.689 0.708 ( 14.974 8.645 3.332) 17.609 1.499 ( 24.168 13.953 6.435) 28.639 2.224 ( 0.394 0.227 -1.940) 1.992 2.424 ( 7.373 4.257 -0.838) 8.555 2.752 ( 1.024 0.591 1.399) 1.832 3.189 ( 7.505 4.333 -10.302) 13.462 3.327 ( -4.763 -2.750 -3.538) 6.540 3.682 ( -7.366 -4.253 10.761) 13.717 5.375 ( 0.050 0.029 0.300) 0.306 6.475 ( -7.187 -4.149 3.305) 8.933 7.344 ( -3.766 -2.174 -13.575) 14.255======================= Grid point 190 (53/231) =======================q-point: ( 0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( 16.751 9.671 -6.881) 20.529 1.058 ( 15.522 8.962 0.726) 17.938 1.987 ( 18.652 10.769 -2.485) 21.681 2.228 ( 0.383 0.221 -1.672) 1.729 2.587 ( 6.912 3.990 1.230) 8.075 2.779 ( 1.040 0.600 0.880) 1.489 3.239 ( -2.601 -1.502 1.491) 3.353 3.314 ( 6.398 3.694 -8.428) 11.208 3.553 ( -6.540 -3.776 5.886) 9.575 5.389 ( 1.205 0.696 0.264) 1.416 6.234 ( -15.179 -8.764 7.604) 19.106 7.214 ( -3.954 -2.283 -12.428) 13.240======================= Grid point 191 (54/231) =======================q-point: ( 0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.391 ( 14.009 8.088 -0.704) 16.192 1.411 ( 18.542 10.705 -8.783) 23.142 2.226 ( -0.243 -0.140 -1.133) 1.167 2.301 ( 11.174 6.451 -7.717) 15.034 2.738 ( 5.909 3.412 3.189) 7.532 2.805 ( 1.152 0.665 0.448) 1.404 3.202 ( -2.392 -1.381 7.136) 7.652 3.411 ( 2.034 1.174 -3.585) 4.286 3.454 ( -0.849 -0.490 -1.220) 1.565 5.430 ( 2.318 1.339 0.176) 2.683 5.887 ( -17.367 -10.027 6.036) 20.942 7.087 ( -4.007 -2.314 -8.822) 9.962======================= Grid point 192 (55/231) =======================q-point: ( 0.46 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.665 ( 10.740 6.201 -1.464) 12.488 1.800 ( 18.546 10.708 -9.472) 23.417 2.206 ( -1.353 -0.781 -0.398) 1.612 2.449 ( 4.913 2.836 -6.832) 8.880 2.832 ( 1.033 0.596 0.263) 1.221 2.851 ( 2.731 1.577 2.435) 3.984 3.175 ( -2.806 -1.620 10.705) 11.185 3.363 ( -2.651 -1.531 0.341) 3.080 3.519 ( 4.407 2.545 -6.636) 8.363 5.485 ( 2.362 1.364 0.189) 2.734 5.540 ( -14.298 -8.255 3.622) 16.902 6.986 ( -2.673 -1.544 -4.707) 5.629======================= Grid point 193 (56/231) =======================q-point: ( 0.54 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.845 ( 5.364 3.097 -1.437) 6.359 2.129 ( 12.440 7.182 -9.140) 17.026 2.167 ( -1.692 -0.977 0.132) 1.958 2.500 ( 2.101 1.213 -4.745) 5.329 2.850 ( 0.418 0.241 0.269) 0.552 2.854 ( -3.191 -1.842 1.474) 3.968 3.141 ( -3.275 -1.891 7.758) 8.630 3.320 ( -0.812 -0.469 0.140) 0.948 3.587 ( 3.179 1.835 -3.396) 5.000 5.315 ( -6.082 -3.512 1.887) 7.272 5.526 ( 0.996 0.575 0.302) 1.189 6.946 ( 0.022 0.013 -0.623) 0.624======================= Grid point 194 (57/231) =======================q-point: (-0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.862 ( -3.875 -2.237 0.105) 4.475 2.160 ( 1.353 0.781 -0.513) 1.644 2.192 ( -6.105 -3.525 -3.367) 7.812 2.550 ( 3.414 1.971 -1.889) 4.371 2.775 ( -1.086 -0.627 -4.905) 5.063 2.850 ( -0.501 -0.289 0.289) 0.647 3.081 ( -4.023 -2.323 3.138) 5.606 3.328 ( 0.985 0.569 0.940) 1.476 3.626 ( 0.510 0.294 0.119) 0.601 5.298 ( 4.141 2.391 0.386) 4.797 5.526 ( -1.056 -0.609 0.358) 1.270 6.985 ( 3.092 1.785 2.857) 4.573======================= Grid point 195 (58/231) =======================q-point: (-0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.699 ( -10.373 -5.989 1.640) 12.089 1.914 ( -16.078 -9.283 1.096) 18.598 2.200 ( 1.930 1.115 -0.940) 2.419 2.589 ( -1.249 -0.721 6.096) 6.264 2.779 ( 0.727 0.420 -7.702) 7.748 2.830 ( -1.261 -0.728 0.145) 1.463 2.988 ( -2.721 -1.571 -3.500) 4.703 3.356 ( 1.270 0.733 -0.229) 1.484 3.605 ( -2.487 -1.436 1.711) 3.343 5.484 ( 12.015 6.937 -1.463) 13.951 5.486 ( -2.518 -1.454 0.206) 2.915 7.096 ( 5.374 3.103 5.081) 8.020======================= Grid point 196 (59/231) =======================q-point: (-0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.430 ( -14.196 -8.196 2.875) 16.642 1.545 ( -17.194 -9.927 3.335) 20.132 2.230 ( 0.974 0.563 -0.820) 1.392 2.457 ( -14.831 -8.563 7.268) 18.604 2.692 ( -4.394 -2.537 -2.293) 5.568 2.798 ( -1.555 -0.898 -0.207) 1.808 3.027 ( 7.068 4.080 -8.317) 11.652 3.379 ( 1.216 0.702 -2.847) 3.175 3.545 ( -3.253 -1.878 3.652) 5.239 5.426 ( -2.547 -1.471 -0.144) 2.945 5.789 ( 15.346 8.860 -3.004) 17.973 7.246 ( 6.203 3.581 5.668) 9.134======================= Grid point 197 (60/231) =======================q-point: (-0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.101 ( -16.217 -9.363 4.480) 19.254 1.177 ( -17.136 -9.893 4.284) 20.245 2.014 ( -24.874 -14.361 1.699) 28.773 2.240 ( 0.228 0.132 -0.651) 0.702 2.579 ( -5.841 -3.372 -0.804) 6.792 2.762 ( -1.484 -0.857 -0.578) 1.809 3.179 ( 7.182 4.146 -3.525) 9.011 3.385 ( 0.518 0.299 -6.165) 6.194 3.510 ( -0.744 -0.429 6.107) 6.167 5.381 ( -1.344 -0.776 -0.489) 1.627 6.119 ( 14.771 8.528 -3.383) 17.389 7.398 ( 5.654 3.264 4.568) 7.968======================= Grid point 198 (61/231) =======================q-point: (-0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.753 ( -16.516 -9.536 7.075) 20.341 0.807 ( -17.501 -10.104 3.965) 20.594 1.400 ( -29.807 -17.209 -0.192) 34.418 2.239 ( -0.008 -0.005 -0.675) 0.676 2.431 ( -6.821 -3.938 -0.823) 7.919 2.730 ( -1.227 -0.708 -0.588) 1.534 3.265 ( 0.800 0.462 -6.007) 6.078 3.374 ( 0.875 0.505 -2.053) 2.288 3.571 ( 3.947 2.279 6.412) 7.867 5.365 ( 0.038 0.022 -0.600) 0.601 6.403 ( 11.380 6.570 -3.279) 13.544 7.518 ( 3.967 2.290 1.194) 4.734======================= Grid point 201 (62/231) =======================q-point: ( 0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.446 ( -0.000 17.725 5.428) 18.538 0.572 ( -0.000 14.337 15.170) 20.873 0.873 ( -0.000 27.011 17.672) 32.279 2.217 ( 0.000 -0.008 -2.549) 2.549 2.274 ( 0.000 5.655 -2.166) 6.055 2.713 ( -0.000 0.367 1.008) 1.072 2.977 ( 0.000 13.416 -11.771) 17.847 3.468 ( 0.000 -9.678 -7.423) 12.197 3.903 ( -0.000 -17.001 21.958) 27.771 5.367 ( 0.000 -0.786 -0.435) 0.899 6.351 ( 0.000 19.681 -20.775) 28.618 7.485 ( 0.000 -0.719 -7.311) 7.346======================= Grid point 202 (63/231) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.672 ( 3.525 15.640 4.595) 16.678 0.748 ( 1.866 19.571 7.202) 20.938 1.352 ( 15.954 22.433 9.013) 28.966 2.230 ( 1.047 1.431 -2.841) 3.349 2.353 ( 4.003 5.537 -1.068) 6.915 2.740 ( 1.610 0.424 1.113) 2.003 3.097 ( 5.032 7.757 -9.518) 13.269 3.329 ( -2.615 -6.639 -6.673) 9.769 3.779 ( -5.742 -8.240 12.411) 15.965 5.366 ( 0.588 -0.719 -0.096) 0.934 6.453 ( 3.485 -3.536 -2.825) 5.712 7.382 ( -6.459 -0.309 -10.967) 12.732======================= Grid point 203 (64/231) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.907 ( 7.446 13.191 1.187) 15.194 1.043 ( 7.479 20.316 0.865) 21.666 1.815 ( 15.116 15.522 -0.925) 21.686 2.251 ( -0.578 3.941 -2.667) 4.794 2.501 ( 7.630 3.856 1.641) 8.705 2.774 ( 1.215 1.008 0.862) 1.798 3.218 ( 5.668 4.263 -6.795) 9.822 3.231 ( -0.378 -4.216 -3.856) 5.726 3.642 ( -6.468 -5.718 6.744) 10.955 5.375 ( 1.017 0.172 0.203) 1.051 6.358 ( -6.495 -11.109 6.310) 14.332 7.226 ( -5.992 -1.055 -12.816) 14.187======================= Grid point 204 (65/231) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( 12.345 11.118 -3.563) 16.991 1.374 ( 8.617 19.681 -1.060) 21.511 2.140 ( 11.884 7.883 -6.324) 15.600 2.265 ( -1.517 4.655 -3.197) 5.847 2.676 ( 7.054 4.007 3.797) 8.958 2.808 ( 0.919 2.036 0.592) 2.311 3.197 ( 1.254 -4.468 3.042) 5.549 3.327 ( 5.828 2.859 -6.909) 9.480 3.508 ( -5.666 -3.768 2.882) 7.390 5.406 ( 1.784 0.958 0.392) 2.063 6.095 ( -14.298 -10.165 6.690) 18.775 7.082 ( -3.832 -3.406 -10.293) 11.500======================= Grid point 205 (66/231) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( 14.697 8.906 -5.189) 17.951 1.692 ( 8.401 17.925 -2.923) 20.011 2.253 ( -2.495 3.660 -1.390) 4.643 2.345 ( 7.944 3.489 -7.246) 11.304 2.806 ( 2.909 1.839 1.469) 3.741 2.859 ( 1.684 4.113 1.864) 4.819 3.192 ( 0.979 -5.062 8.262) 9.739 3.396 ( -1.686 -0.953 -0.580) 2.022 3.429 ( 3.448 0.177 -6.128) 7.034 5.441 ( 1.272 -1.320 0.953) 2.066 5.779 ( -15.869 -3.349 3.777) 16.653 6.968 ( -1.535 -4.715 -6.059) 7.829======================= Grid point 206 (67/231) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.780 ( 10.483 7.649 -4.344) 13.684 1.966 ( 7.980 11.250 -5.193) 14.738 2.234 ( -2.653 3.938 -1.610) 5.013 2.446 ( 3.839 1.546 -4.944) 6.447 2.836 ( -0.101 -0.254 0.273) 0.387 2.916 ( -1.049 3.146 1.723) 3.737 3.179 ( -0.888 -4.615 8.404) 9.628 3.335 ( -2.045 -1.363 -0.193) 2.465 3.502 ( 5.789 0.019 -5.073) 7.697 5.369 ( -4.929 -7.152 2.208) 8.962 5.619 ( -6.717 7.903 0.626) 10.390 6.908 ( 1.364 -4.252 -1.870) 4.841======================= Grid point 207 (68/231) =======================q-point: (-0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.939 ( -0.465 7.675 -1.996) 7.944 2.068 ( 2.107 -3.046 -3.181) 4.883 2.268 ( -0.195 6.372 -4.082) 7.570 2.490 ( 3.101 1.033 -4.056) 5.209 2.786 ( -3.432 -3.275 -0.972) 4.843 2.902 ( -3.374 2.909 0.049) 4.456 3.129 ( -2.828 -3.129 4.486) 6.157 3.322 ( 0.691 0.073 1.420) 1.581 3.575 ( 4.514 -1.481 -1.138) 4.885 5.272 ( -0.310 -1.966 1.477) 2.479 5.613 ( -4.731 7.703 0.187) 9.042 6.923 ( 4.576 -2.794 1.549) 5.581======================= Grid point 208 (69/231) =======================q-point: (-0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.861 ( -11.573 0.248 1.509) 11.674 2.013 ( -5.155 -6.480 -3.488) 8.985 2.246 ( -3.986 4.358 -1.271) 6.041 2.568 ( 4.709 0.996 -0.455) 4.834 2.722 ( 0.910 -0.527 -6.865) 6.945 2.873 ( -2.978 1.816 0.106) 3.490 3.044 ( -5.644 -3.404 2.877) 7.192 3.348 ( 0.949 0.912 0.782) 1.531 3.600 ( 1.039 -3.013 0.445) 3.218 5.335 ( 6.985 0.635 0.452) 7.028 5.603 ( -4.772 8.133 -0.188) 9.432 7.013 ( 7.253 -1.342 3.614) 8.214======================= Grid point 209 (70/231) =======================q-point: (-0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.612 ( -14.929 -6.273 2.793) 16.432 1.763 ( -15.222 -4.098 -0.631) 15.776 2.246 ( -1.413 3.603 -1.758) 4.251 2.603 ( -3.257 -2.792 8.790) 9.781 2.715 ( -2.045 -1.239 -8.293) 8.631 2.836 ( -2.970 0.840 0.062) 3.088 2.935 ( 0.205 -0.960 -3.362) 3.502 3.370 ( 0.400 1.328 -1.321) 1.915 3.565 ( -1.155 -3.544 1.529) 4.029 5.424 ( 1.843 -2.213 0.157) 2.884 5.688 ( 6.008 11.438 -1.392) 12.995 7.153 ( 8.636 -0.520 3.900) 9.491======================= Grid point 210 (71/231) =======================q-point: (-0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( -16.408 -8.694 3.572) 18.910 1.453 ( -18.491 -1.760 1.131) 18.609 2.208 ( -6.935 -3.802 -1.182) 7.997 2.391 ( -17.556 0.373 3.782) 17.963 2.606 ( -3.012 -4.978 -2.216) 6.226 2.794 ( -2.637 0.316 -0.175) 2.662 3.051 ( 10.006 2.902 -3.861) 11.110 3.373 ( -0.542 1.403 -4.507) 4.751 3.526 ( -0.480 -2.659 4.107) 4.916 5.396 ( -1.662 -1.246 -0.120) 2.081 5.957 ( 13.022 9.037 -1.609) 15.932 7.305 ( 8.501 -0.465 2.301) 8.819======================= Grid point 211 (72/231) =======================q-point: (-0.08 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( -16.953 -8.233 4.507) 19.378 1.116 ( -20.400 -1.886 0.874) 20.505 1.798 ( -28.671 -6.963 1.494) 29.542 2.282 ( -3.696 3.341 -0.844) 5.053 2.487 ( -5.158 -4.075 -1.128) 6.670 2.755 ( -2.122 0.256 -0.093) 2.139 3.216 ( 6.314 1.912 -2.000) 6.894 3.347 ( -0.921 0.941 -8.073) 8.180 3.545 ( 2.965 -0.950 7.551) 8.168 5.366 ( -0.694 -0.213 -0.240) 0.765 6.249 ( 13.189 5.746 -0.606) 14.399 7.430 ( 6.919 -1.302 -1.479) 7.194======================= Grid point 215 (73/231) =======================q-point: ( 0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.830 ( -0.000 19.069 0.663) 19.081 0.944 ( -0.000 14.914 10.002) 17.957 1.509 ( -0.000 28.953 7.613) 29.937 2.195 ( 0.000 -0.163 -3.376) 3.380 2.400 ( 0.000 8.004 -1.088) 8.077 2.733 ( -0.000 1.045 0.869) 1.359 3.109 ( 0.000 7.823 -6.714) 10.310 3.251 ( 0.000 -7.489 -8.266) 11.155 3.779 ( -0.000 -9.204 9.761) 13.416 5.354 ( 0.000 -0.028 -0.381) 0.382 6.361 ( 0.000 -7.158 -0.351) 7.167 7.404 ( 0.000 -1.089 -10.218) 10.276======================= Grid point 216 (74/231) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.008 ( 0.337 16.681 0.764) 16.702 1.155 ( 4.265 17.608 5.161) 18.838 1.825 ( 4.010 21.948 -1.239) 22.346 2.241 ( 5.142 2.348 -3.138) 6.465 2.479 ( 1.193 7.270 2.033) 7.643 2.762 ( 1.513 1.317 0.675) 2.117 3.157 ( 0.609 -6.445 -4.491) 7.879 3.179 ( 2.313 5.781 -6.386) 8.919 3.689 ( -3.807 -7.190 5.617) 9.886 5.364 ( 0.781 0.819 -0.014) 1.131 6.285 ( 1.166 -13.706 4.250) 14.398 7.296 ( -6.623 -1.079 -10.576) 12.525======================= Grid point 217 (75/231) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.183 ( 3.132 14.799 -1.577) 15.209 1.447 ( 7.216 19.253 2.597) 20.724 2.042 ( 6.358 10.521 -7.301) 14.297 2.323 ( 0.312 5.340 -4.862) 7.229 2.627 ( 5.905 7.389 5.686) 11.037 2.808 ( 1.722 2.083 0.352) 2.725 3.114 ( 2.516 -6.273 0.358) 6.768 3.257 ( 3.489 3.868 -5.307) 7.436 3.568 ( -5.027 -4.852 2.148) 7.309 5.394 ( 1.233 1.585 0.511) 2.073 6.149 ( -3.292 -14.274 5.757) 15.739 7.117 ( -7.922 -2.322 -9.845) 12.848======================= Grid point 218 (76/231) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.398 ( 7.803 12.885 -3.830) 15.543 1.762 ( 6.513 19.365 1.750) 20.506 2.217 ( 8.402 4.792 -6.805) 11.826 2.335 ( -2.328 5.090 -3.221) 6.457 2.792 ( 3.241 5.152 2.353) 6.526 2.868 ( 2.494 3.492 1.002) 4.407 3.114 ( 3.527 -6.733 5.315) 9.275 3.329 ( 3.936 1.848 -5.748) 7.207 3.453 ( -4.512 -2.815 -0.099) 5.319 5.424 ( 0.367 -0.284 1.244) 1.328 5.960 ( -7.988 -6.682 3.933) 11.132 6.941 ( -4.915 -4.874 -7.191) 9.982======================= Grid point 219 (77/231) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.653 ( 10.437 10.237 -5.050) 15.467 2.028 ( 3.320 16.827 1.026) 17.182 2.296 ( -0.618 1.520 -4.238) 4.545 2.388 ( 3.505 5.656 -2.310) 7.043 2.849 ( -0.361 2.068 -0.056) 2.100 2.951 ( 1.949 3.349 1.652) 4.213 3.131 ( 3.089 -5.894 6.956) 9.627 3.359 ( -2.895 -2.515 -2.130) 4.387 3.389 ( 4.198 0.030 -4.344) 6.041 5.376 ( -3.238 -5.961 2.015) 7.076 5.833 ( -7.499 6.739 0.989) 10.131 6.824 ( 0.079 -6.774 -3.351) 7.558======================= Grid point 220 (78/231) =======================q-point: ( 0.62 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.882 ( 8.753 6.447 -5.886) 12.362 2.165 ( -5.097 10.144 1.398) 11.438 2.299 ( 1.177 4.257 -2.640) 5.145 2.453 ( 1.043 1.407 -2.303) 2.893 2.821 ( -3.572 -0.846 -1.119) 3.837 2.987 ( -2.371 3.398 -0.040) 4.144 3.134 ( 0.207 -3.563 3.682) 5.128 3.310 ( 0.648 -1.453 0.865) 1.811 3.455 ( 6.101 -2.269 -1.888) 6.777 5.268 ( -2.301 -4.841 1.656) 5.610 5.815 ( -7.048 11.975 -0.204) 13.896 6.796 ( 5.015 -6.791 0.118) 8.443======================= Grid point 221 (79/231) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( -0.680 -2.377 -3.920) 4.635 2.105 ( -9.552 7.860 0.084) 12.370 2.336 ( -2.344 2.945 -1.195) 3.949 2.490 ( 4.469 1.476 -1.395) 4.908 2.722 ( -4.406 -1.692 -4.110) 6.259 2.955 ( -3.977 2.614 -0.254) 4.766 3.096 ( -2.665 -2.577 2.480) 4.460 3.340 ( 1.761 0.731 1.411) 2.372 3.519 ( 4.655 -3.802 0.151) 6.013 5.251 ( 3.319 -1.289 1.083) 3.722 5.802 ( -7.797 11.112 -0.556) 13.586 6.857 ( 8.568 -5.243 2.025) 10.247======================= Grid point 222 (80/231) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.792 ( -12.431 -6.285 0.280) 13.933 1.986 ( -12.790 3.424 -1.185) 13.293 2.322 ( -2.706 4.862 -2.829) 6.242 2.592 ( 3.349 -2.040 6.806) 7.855 2.655 ( 2.247 0.889 -9.582) 9.882 2.909 ( -4.073 1.593 0.057) 4.374 3.001 ( -6.805 -2.563 2.067) 7.560 3.376 ( 0.662 1.914 -0.350) 2.056 3.527 ( 1.341 -4.414 0.341) 4.626 5.337 ( 6.109 -0.458 0.684) 6.164 5.784 ( -4.624 9.276 -0.726) 10.390 6.983 ( 10.296 -3.505 1.877) 11.037======================= Grid point 223 (81/231) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( -15.788 -5.130 0.852) 16.622 1.749 ( -17.166 0.855 0.021) 17.188 2.289 ( -5.050 2.431 -2.875) 6.299 2.568 ( 0.232 -5.190 -1.590) 5.433 2.673 ( -10.057 1.426 1.801) 10.316 2.852 ( -3.755 0.561 0.059) 3.797 2.924 ( 4.362 1.282 0.177) 4.550 3.393 ( -0.729 2.556 -2.729) 3.810 3.502 ( 0.625 -3.787 1.479) 4.113 5.398 ( 1.054 -0.763 0.500) 1.394 5.865 ( 5.863 6.302 -0.180) 8.610 7.133 ( 10.390 -2.446 -0.219) 10.677======================= Grid point 224 (82/231) =======================q-point: (-0.08 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.185 ( -17.382 -2.405 0.737) 17.563 1.438 ( -19.867 -1.136 -0.731) 19.913 2.141 ( -14.879 0.079 -2.099) 15.026 2.416 ( -10.218 -3.269 -3.176) 11.189 2.543 ( -4.920 2.550 2.135) 5.938 2.800 ( -2.869 0.183 0.246) 2.885 3.092 ( 9.412 2.416 1.085) 9.778 3.376 ( -2.636 2.558 -5.559) 6.663 3.502 ( 2.393 -2.666 4.005) 5.373 5.385 ( -1.407 0.127 0.303) 1.445 6.070 ( 12.613 1.621 1.895) 12.857 7.267 ( 8.879 -2.307 -4.040) 10.024======================= Grid point 229 (83/231) =======================q-point: ( 0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( 0.000 16.780 -2.659) 16.990 1.274 ( -0.000 13.753 4.926) 14.609 2.036 ( 0.000 22.265 -5.282) 22.883 2.167 ( 0.000 -0.285 -3.379) 3.391 2.569 ( -0.000 9.611 4.368) 10.557 2.765 ( -0.000 1.721 0.706) 1.860 3.071 ( 0.000 -6.331 -3.772) 7.370 3.202 ( 0.000 5.662 -3.806) 6.822 3.667 ( -0.000 -6.830 3.012) 7.465 5.370 ( -0.000 1.964 -0.076) 1.966 6.140 ( -0.000 -16.292 4.869) 17.004 7.306 ( 0.000 -2.077 -9.431) 9.656======================= Grid point 230 (84/231) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.304 ( -0.455 14.653 -3.948) 15.182 1.484 ( 7.618 13.708 2.326) 15.854 2.087 ( -2.149 8.131 -6.379) 10.555 2.285 ( 6.406 4.503 -7.689) 10.974 2.699 ( 0.346 12.545 7.543) 14.642 2.799 ( 1.508 2.054 0.319) 2.568 3.020 ( 1.472 -5.454 0.525) 5.674 3.250 ( 0.918 4.707 -2.904) 5.607 3.590 ( -2.703 -4.972 0.300) 5.667 5.400 ( 0.684 2.733 0.320) 2.836 6.012 ( 1.925 -17.142 5.070) 17.979 7.195 ( -6.489 -2.548 -8.487) 10.984======================= Grid point 231 (85/231) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.433 ( 2.393 12.949 -4.815) 14.021 1.791 ( 11.243 14.140 2.590) 18.250 2.148 ( 3.100 6.039 -4.757) 8.289 2.362 ( 2.855 2.547 -6.160) 7.252 2.835 ( 0.419 7.715 3.180) 8.355 2.852 ( 2.082 2.185 1.021) 3.185 3.019 ( 2.743 -3.691 4.334) 6.319 3.297 ( 1.021 3.481 -2.957) 4.680 3.495 ( -3.792 -2.711 -1.467) 4.887 5.431 ( -0.319 0.773 1.169) 1.437 5.919 ( 2.664 -11.775 3.645) 12.611 7.004 ( -9.164 -3.231 -7.055) 12.008======================= Grid point 232 (86/231) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( 6.171 11.303 -4.131) 13.524 2.108 ( 7.901 13.646 3.707) 16.198 2.243 ( 3.930 2.657 -3.814) 6.087 2.425 ( 2.057 6.047 -2.955) 7.038 2.886 ( 0.122 -0.727 3.099) 3.186 2.902 ( 3.326 0.946 0.105) 3.459 3.064 ( 2.373 0.037 3.817) 4.494 3.324 ( 0.507 1.220 -3.884) 4.103 3.402 ( -3.875 -1.647 -1.903) 4.621 5.384 ( -3.347 -5.132 1.813) 6.390 5.925 ( 3.019 1.223 1.521) 3.595 6.803 ( -7.026 -5.008 -4.677) 9.814======================= Grid point 233 (87/231) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.808 ( 7.050 8.649 -3.826) 11.796 2.290 ( 1.078 1.138 -2.565) 3.006 2.320 ( 2.435 10.343 3.838) 11.298 2.486 ( -2.270 4.749 -1.189) 5.397 2.876 ( -2.087 0.431 0.549) 2.200 2.991 ( 5.815 0.601 1.121) 5.952 3.105 ( 0.843 0.252 2.016) 2.199 3.275 ( -1.578 -4.083 -3.008) 5.311 3.368 ( 1.368 -0.342 -1.262) 1.892 5.269 ( -3.402 -5.792 1.372) 6.855 6.017 ( -1.055 11.067 0.159) 11.118 6.663 ( -0.192 -8.244 -1.582) 8.397======================= Grid point 234 (88/231) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.952 ( 2.928 4.241 -3.686) 6.336 2.288 ( -3.147 2.762 -0.829) 4.268 2.423 ( -5.763 5.072 0.899) 7.729 2.444 ( 2.494 0.367 2.285) 3.402 2.806 ( -7.128 1.366 -3.614) 8.107 3.036 ( -2.355 1.989 -1.318) 3.352 3.106 ( -0.705 -1.311 1.651) 2.224 3.286 ( 6.247 -1.967 1.475) 6.713 3.399 ( 3.958 -2.238 -0.676) 4.597 5.202 ( 0.501 -2.868 0.898) 3.047 6.056 ( -8.417 12.507 -0.714) 15.093 6.648 ( 8.519 -8.579 0.693) 12.110======================= Grid point 235 (89/231) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.918 ( -7.588 -1.132 -2.092) 7.953 2.215 ( -9.285 2.733 0.381) 9.686 2.382 ( -0.999 3.715 -3.552) 5.236 2.528 ( 3.916 -1.799 5.930) 7.330 2.674 ( -6.332 1.959 -4.040) 7.762 2.992 ( -4.001 1.056 -0.453) 4.163 3.069 ( -2.958 -1.439 1.351) 3.556 3.371 ( 2.772 2.079 -0.178) 3.470 3.438 ( 4.089 -4.216 -0.291) 5.881 5.237 ( 5.025 -0.746 0.691) 5.127 5.985 ( -9.855 6.696 -0.409) 11.921 6.764 ( 11.558 -4.393 0.269) 12.367======================= Grid point 236 (90/231) =======================q-point: (-0.15 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.714 ( -13.605 -0.637 -1.597) 13.713 2.029 ( -14.704 0.322 0.977) 14.740 2.393 ( -3.494 4.916 -4.036) 7.257 2.494 ( 0.039 -6.760 -1.414) 6.906 2.724 ( 4.565 4.816 4.883) 8.239 2.921 ( -4.489 -0.298 -0.812) 4.572 2.981 ( -6.384 -0.559 1.505) 6.583 3.417 ( 0.430 2.467 -1.644) 2.995 3.448 ( 1.886 -2.841 -0.538) 3.453 5.335 ( 5.868 -0.204 0.823) 5.929 5.892 ( -4.461 0.747 0.442) 4.544 6.926 ( 11.137 -1.562 -2.022) 11.427======================= Grid point 237 (91/231) =======================q-point: (-0.08 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.463 ( -16.234 2.301 -2.362) 16.565 1.748 ( -18.427 -1.186 -0.091) 18.465 2.310 ( -6.780 0.752 -1.190) 6.924 2.446 ( -1.743 -2.283 -7.869) 8.377 2.736 ( -9.389 2.141 3.197) 10.146 2.854 ( -3.532 -0.423 0.394) 3.579 2.990 ( 6.610 3.106 5.897) 9.387 3.423 ( -0.429 0.655 -1.555) 1.741 3.455 ( 0.515 0.304 -1.422) 1.542 5.401 ( 1.057 0.631 0.793) 1.464 5.892 ( 6.766 -4.645 2.407) 8.552 7.078 ( 9.589 -0.768 -5.246) 10.957======================= Grid point 243 (92/231) =======================q-point: ( 0.38 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.422 ( 0.000 12.308 -7.607) 14.469 1.532 ( -0.000 10.975 0.406) 10.982 2.145 ( 0.000 -0.003 -1.846) 1.846 2.228 ( 0.000 5.967 -11.085) 12.589 2.807 ( -0.000 2.098 0.459) 2.148 2.856 ( -0.000 12.066 6.712) 13.807 2.973 ( -0.000 -2.413 2.670) 3.598 3.287 ( 0.000 5.389 -0.764) 5.443 3.567 ( 0.000 -3.645 -1.666) 4.007 5.427 ( -0.000 3.709 0.157) 3.713 5.838 ( -0.000 -17.593 4.833) 18.245 7.197 ( 0.000 -3.154 -7.375) 8.021======================= Grid point 244 (93/231) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.500 ( 0.725 9.861 -8.317) 12.920 1.717 ( 9.977 9.810 -0.078) 13.992 2.160 ( 1.726 3.441 -0.726) 3.917 2.272 ( 4.095 0.744 -7.322) 8.422 2.836 ( 0.811 1.390 -0.044) 1.610 2.909 ( -0.240 -1.916 5.283) 5.625 3.022 ( -0.075 7.463 2.788) 7.967 3.336 ( -0.725 5.345 0.370) 5.407 3.518 ( -2.134 -0.637 -2.747) 3.536 5.457 ( -0.983 1.822 0.753) 2.203 5.732 ( 4.866 -13.400 3.332) 14.640 7.089 ( -6.218 -2.999 -6.143) 9.241======================= Grid point 245 (94/231) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( 4.337 8.655 -5.319) 11.046 2.027 ( 14.178 9.264 1.641) 17.016 2.241 ( 1.819 5.167 0.513) 5.501 2.343 ( 7.892 -0.382 -5.169) 9.442 2.825 ( -0.643 -4.970 2.958) 5.820 2.928 ( 1.523 1.312 2.266) 3.029 3.082 ( -0.335 4.467 1.116) 4.616 3.356 ( -1.677 2.997 -0.370) 3.454 3.460 ( -4.829 1.582 -3.040) 5.922 5.401 ( -3.771 -4.978 1.502) 6.423 5.795 ( 10.126 -2.451 1.300) 10.500 6.906 ( -9.798 -2.497 -4.522) 11.076======================= Grid point 246 (95/231) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.765 ( 6.522 7.154 -2.498) 9.998 2.266 ( 3.564 3.521 -1.220) 5.156 2.337 ( 4.462 4.963 3.898) 7.729 2.509 ( 9.003 4.759 -3.804) 10.871 2.779 ( 3.603 -8.313 5.040) 10.368 2.980 ( 1.114 3.645 0.303) 3.823 3.110 ( -0.038 1.655 0.410) 1.705 3.330 ( -6.788 1.716 -2.161) 7.328 3.367 ( -2.384 -0.599 -1.793) 3.042 5.282 ( -4.159 -5.226 0.884) 6.737 5.994 ( 11.603 3.806 0.778) 12.236 6.696 ( -10.410 -3.139 -2.564) 11.171======================= Grid point 247 (96/231) =======================q-point: ( 0.69 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.921 ( 5.385 4.618 -1.238) 7.201 2.316 ( 0.801 2.928 -1.588) 3.426 2.414 ( 0.972 -2.509 2.826) 3.902 2.561 ( -3.941 2.783 -0.204) 4.829 2.877 ( 5.730 -0.860 1.004) 5.881 3.048 ( 2.176 5.163 0.262) 5.609 3.121 ( 1.935 -0.836 -0.459) 2.157 3.178 ( -6.184 -3.009 -1.207) 6.983 3.359 ( 0.504 0.041 -0.299) 0.588 5.190 ( -2.110 -2.597 0.359) 3.365 6.232 ( 7.264 9.918 0.277) 12.297 6.490 ( -6.154 -8.112 -0.701) 10.207======================= Grid point 248 (97/231) =======================q-point: (-0.23 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.994 ( -0.876 1.749 -1.037) 2.214 2.325 ( -3.085 1.326 0.300) 3.371 2.396 ( 1.361 -0.702 -1.009) 1.834 2.505 ( -2.989 -3.048 1.779) 4.625 2.838 ( -8.204 2.792 0.087) 8.666 3.056 ( -3.711 1.210 -0.477) 3.932 3.096 ( -1.279 -0.964 1.119) 1.953 3.255 ( 10.453 -1.028 -1.110) 10.562 3.375 ( 1.338 0.293 -0.218) 1.387 5.173 ( 1.719 -0.427 0.202) 1.782 6.219 ( -12.871 0.796 0.160) 12.896 6.525 ( 13.231 -0.762 -0.449) 13.261======================= Grid point 249 (98/231) =======================q-point: (-0.15 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.917 ( -9.270 2.546 -2.019) 9.823 2.230 ( -9.482 -1.910 1.698) 9.820 2.405 ( 1.145 -1.470 -4.309) 4.695 2.462 ( 0.510 -2.214 2.235) 3.187 2.769 ( -3.146 3.994 5.102) 7.203 2.985 ( -4.425 -0.594 -0.996) 4.574 3.061 ( -3.147 -0.514 0.699) 3.265 3.360 ( 4.165 -2.817 -1.358) 5.209 3.423 ( 2.765 3.903 -1.668) 5.066 5.234 ( 5.307 0.047 0.452) 5.326 5.998 ( -9.828 -5.926 0.767) 11.502 6.736 ( 10.723 2.754 -2.262) 11.300======================= Grid point 250 (99/231) =======================q-point: (-0.08 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.746 ( -14.021 5.242 -3.671) 15.412 2.010 ( -14.048 -2.266 0.889) 14.257 2.354 ( -2.011 -6.171 -0.232) 6.495 2.460 ( -1.679 4.623 -5.490) 7.371 2.828 ( 1.051 0.598 4.729) 4.881 2.909 ( -3.381 -0.351 1.309) 3.643 3.002 ( -2.532 1.639 3.275) 4.452 3.376 ( 2.137 -2.535 -0.344) 3.333 3.488 ( 0.231 4.871 -3.667) 6.101 5.341 ( 6.580 0.139 1.113) 6.675 5.807 ( -3.871 -9.382 1.354) 10.239 6.912 ( 8.726 2.331 -4.492) 10.087======================= Grid point 257 (100/231) =======================q-point: ( 0.46 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.539 ( 0.000 6.471 -9.281) 11.314 1.701 ( 0.000 7.161 -1.790) 7.382 2.144 ( -0.000 0.382 0.111) 0.398 2.252 ( 0.000 3.547 -3.143) 4.740 2.847 ( -0.000 1.754 0.141) 1.760 2.883 ( -0.000 -5.691 5.507) 7.919 3.098 ( -0.000 5.326 0.114) 5.327 3.392 ( -0.000 2.560 0.829) 2.691 3.551 ( 0.000 5.563 -1.819) 5.853 5.502 ( -0.000 3.639 0.093) 3.641 5.560 ( -0.000 -13.263 2.899) 13.576 7.095 ( 0.000 -2.651 -4.981) 5.642======================= Grid point 258 (101/231) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.591 ( 3.031 5.372 -4.791) 7.810 1.867 ( 12.543 6.096 -0.631) 13.960 2.191 ( 4.990 -0.352 -0.154) 5.005 2.285 ( 0.218 3.832 -0.665) 3.896 2.817 ( -1.903 -4.753 3.295) 6.089 2.896 ( 2.836 -0.257 1.699) 3.316 3.129 ( -0.533 2.714 -0.434) 2.799 3.393 ( -0.955 0.330 -0.563) 1.157 3.580 ( -4.239 6.609 -1.237) 7.948 5.415 ( -3.423 -6.235 1.149) 7.205 5.617 ( 8.282 -0.346 0.472) 8.302 7.009 ( -5.851 -1.430 -3.541) 6.987======================= Grid point 259 (102/231) =======================q-point: ( 0.62 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.709 ( 5.892 4.478 -0.300) 7.406 2.192 ( 15.628 6.864 1.399) 17.126 2.279 ( 9.046 -3.137 -3.169) 10.085 2.330 ( 1.409 2.300 2.157) 3.454 2.742 ( -2.477 -4.922 2.735) 6.152 2.956 ( 3.499 0.448 0.594) 3.577 3.136 ( -0.785 1.208 -0.030) 1.441 3.376 ( -1.090 0.300 -0.502) 1.237 3.511 ( -8.972 3.364 -1.834) 9.756 5.310 ( -3.829 -3.586 0.191) 5.249 5.796 ( 12.702 0.481 0.385) 12.717 6.858 ( -10.124 0.005 -1.889) 10.299======================= Grid point 260 (103/231) =======================q-point: (-0.31 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.851 ( 6.492 1.921 1.741) 6.990 2.313 ( 2.052 1.638 -2.241) 3.452 2.368 ( 2.550 -3.631 2.727) 5.208 2.567 ( 13.733 4.860 -3.750) 15.043 2.675 ( 2.066 -5.740 3.965) 7.275 3.018 ( 3.413 -0.225 -0.023) 3.420 3.125 ( -1.130 -0.088 0.060) 1.135 3.344 ( -7.691 0.732 -1.712) 7.913 3.373 ( -4.289 1.637 1.033) 4.705 5.225 ( -3.699 -0.521 -0.361) 3.753 6.037 ( 15.193 -0.432 0.313) 15.202 6.666 ( -12.846 1.465 -0.291) 12.933======================= Grid point 261 (104/231) =======================q-point: (-0.23 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.958 ( 5.052 -1.477 2.122) 5.675 2.348 ( 2.159 -0.931 -1.114) 2.602 2.364 ( 0.130 -1.199 0.904) 1.507 2.547 ( -5.522 -2.869 -1.620) 6.430 2.850 ( 8.779 -1.686 -1.207) 9.020 3.048 ( 3.227 -4.231 0.240) 5.326 3.119 ( 0.667 -0.448 -0.782) 1.121 3.217 ( -7.415 6.170 2.268) 9.909 3.368 ( 0.258 0.795 0.465) 0.956 5.181 ( -1.951 1.668 -0.481) 2.611 6.225 ( 7.873 -9.995 -0.372) 12.729 6.509 ( -7.410 9.351 0.997) 11.973======================= Grid point 262 (105/231) =======================q-point: (-0.15 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( 1.153 -0.636 0.974) 1.638 2.322 ( -5.271 -5.680 1.865) 7.970 2.362 ( 0.873 -2.687 -2.442) 3.734 2.441 ( -0.431 1.238 0.037) 1.311 2.856 ( -2.473 -1.643 0.973) 3.125 3.060 ( -2.785 -2.758 0.574) 3.962 3.072 ( -0.170 -0.724 -0.872) 1.146 3.268 ( 3.315 2.980 -0.288) 4.467 3.408 ( 2.603 3.320 0.182) 4.222 5.189 ( 0.865 1.997 -0.254) 2.191 6.067 ( -7.714 -12.781 0.195) 14.929 6.638 ( 6.227 9.161 -0.193) 11.079======================= Grid point 263 (106/231) =======================q-point: (-0.08 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.978 ( -7.848 4.871 -2.968) 9.702 2.134 ( -5.258 -8.453 1.831) 10.122 2.340 ( -2.162 -1.231 -0.996) 2.680 2.487 ( 1.396 2.226 -1.072) 2.838 2.818 ( 0.109 -1.540 2.842) 3.235 2.971 ( -4.169 -2.298 1.629) 5.032 3.059 ( -1.306 0.701 0.442) 1.547 3.318 ( 2.116 -0.721 -0.835) 2.387 3.501 ( 2.541 5.227 -1.801) 6.084 5.244 ( 4.193 0.564 0.475) 4.258 5.813 ( -7.544 -11.806 0.413) 14.016 6.814 ( 6.108 5.827 -1.783) 8.628======================= Grid point 271 (107/231) =======================q-point: ( 0.54 0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.601 ( -0.000 4.527 0.427) 4.548 1.792 ( 0.000 3.255 -0.459) 3.287 2.151 ( -0.000 -0.068 0.393) 0.399 2.320 ( -0.000 3.194 0.469) 3.228 2.796 ( -0.000 -5.937 3.990) 7.153 2.872 ( 0.000 0.675 -0.139) 0.689 3.151 ( 0.000 1.383 -0.390) 1.437 3.400 ( 0.000 0.215 -0.747) 0.778 3.670 ( 0.000 4.306 -1.425) 4.536 5.387 ( 0.000 -5.396 0.351) 5.407 5.554 ( 0.000 1.483 -0.203) 1.497 7.041 ( 0.000 -0.022 -2.264) 2.264======================= Grid point 272 (108/231) =======================q-point: (-0.38 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( 2.755 3.673 5.053) 6.827 1.937 ( 13.689 0.547 0.931) 13.731 2.184 ( 3.877 0.226 0.176) 3.888 2.341 ( -0.006 0.446 1.568) 1.631 2.747 ( -1.566 -2.809 1.313) 3.473 2.900 ( 2.844 -0.334 0.062) 2.864 3.155 ( -0.533 0.358 0.078) 0.647 3.395 ( -0.804 0.460 -0.423) 1.018 3.644 ( -4.856 0.287 -1.977) 5.251 5.338 ( -2.144 -0.777 -0.747) 2.400 5.624 ( 7.471 -0.121 -0.171) 7.474 6.996 ( -5.673 1.712 -0.871) 5.990======================= Grid point 273 (109/231) =======================q-point: (-0.31 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.777 ( 4.172 -0.067 5.969) 7.283 2.156 ( 13.084 -6.782 -2.123) 14.890 2.296 ( 5.018 -0.192 0.394) 5.038 2.376 ( 6.989 2.864 4.565) 8.826 2.698 ( -3.075 0.171 -1.347) 3.361 2.950 ( 3.697 -1.294 -0.052) 3.918 3.136 ( -1.129 -1.445 -0.254) 1.851 3.378 ( -1.274 0.025 -0.445) 1.350 3.525 ( -7.476 -0.815 -0.178) 7.522 5.294 ( -3.615 2.392 -1.243) 4.509 5.792 ( 12.665 -1.038 0.019) 12.707 6.884 ( -10.137 3.183 0.516) 10.637======================= Grid point 274 (110/231) =======================q-point: (-0.23 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.843 ( 5.008 -5.777 4.469) 8.856 2.250 ( 7.254 -6.346 -2.854) 10.052 2.318 ( 2.204 -1.772 2.470) 3.755 2.584 ( 3.230 -6.230 3.225) 7.723 2.665 ( 4.739 7.959 -5.559) 10.803 2.981 ( 2.031 -3.245 0.356) 3.844 3.097 ( -0.085 -2.882 -1.056) 3.071 3.358 ( -1.407 1.121 0.960) 2.039 3.413 ( -5.845 1.096 2.027) 6.283 5.258 ( -3.831 4.253 -1.264) 5.862 5.983 ( 11.381 -4.492 -0.219) 12.238 6.746 ( -10.753 5.723 1.905) 12.329======================= Grid point 275 (111/231) =======================q-point: (-0.15 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.888 ( 7.300 -7.315 3.402) 10.880 2.252 ( 3.107 -9.326 -2.536) 10.152 2.360 ( -0.018 0.387 4.128) 4.146 2.483 ( -3.219 -2.637 -1.531) 4.434 2.821 ( 4.483 1.426 -4.689) 6.642 2.976 ( 2.687 -3.664 0.440) 4.565 3.071 ( 0.463 -3.183 -1.193) 3.431 3.341 ( -4.419 3.261 2.452) 6.015 3.404 ( 2.118 2.784 2.046) 4.053 5.242 ( -2.992 4.886 -1.015) 5.819 6.006 ( -0.198 -11.264 -0.746) 11.290 6.710 ( -2.594 9.651 2.637) 10.336======================= Grid point 285 (112/231) =======================q-point: (-0.38 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.725 ( -0.000 2.708 11.575) 11.888 1.815 ( -0.000 -1.761 1.609) 2.385 2.146 ( 0.000 -0.227 -0.033) 0.230 2.342 ( -0.000 -1.590 2.686) 3.121 2.749 ( 0.000 0.425 -0.650) 0.776 2.869 ( 0.000 -0.726 -0.335) 0.800 3.158 ( -0.000 -0.957 0.118) 0.965 3.404 ( 0.000 0.120 -0.582) 0.594 3.659 ( 0.000 -3.468 -2.005) 4.006 5.365 ( 0.000 3.669 -1.686) 4.037 5.551 ( 0.000 -1.513 -0.453) 1.579 7.068 ( -0.000 3.426 0.104) 3.428======================= Grid point 286 (113/231) =======================q-point: (-0.31 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.763 ( -0.154 -2.516 10.565) 10.862 1.880 ( 9.778 -6.868 0.316) 11.954 2.199 ( 5.377 -0.260 0.907) 5.460 2.354 ( 1.512 1.208 5.932) 6.239 2.746 ( -1.694 2.814 -3.062) 4.490 2.880 ( 2.522 -1.576 -0.349) 2.994 3.127 ( -0.906 -4.083 -1.060) 4.314 3.388 ( -0.722 -1.339 -1.131) 1.895 3.589 ( -3.104 -3.358 0.246) 4.580 5.381 ( -3.080 5.528 -1.977) 6.630 5.608 ( 8.263 -0.554 -0.384) 8.290 7.060 ( -5.789 4.630 1.024) 7.483======================= Grid point 287 (114/231) =======================q-point: (-0.23 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.733 ( 1.042 -9.868 5.730) 11.459 1.989 ( 12.003 -9.389 -1.570) 15.320 2.261 ( 3.646 -1.996 2.419) 4.810 2.476 ( 5.101 1.448 7.624) 9.287 2.727 ( -2.426 5.325 -6.059) 8.424 2.908 ( 2.954 -2.894 -0.115) 4.137 3.050 ( -0.239 -6.981 -2.173) 7.315 3.365 ( 0.195 -0.969 0.560) 1.136 3.510 ( -4.359 -0.835 1.798) 4.788 5.364 ( -3.696 4.807 -1.801) 6.325 5.779 ( 10.325 0.950 -0.243) 10.371 6.980 ( -9.678 5.478 2.138) 11.325======================= Grid point 288 (115/231) =======================q-point: (-0.15 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.690 ( 5.846 -11.858 3.121) 13.584 2.045 ( 7.828 -12.865 -2.106) 15.206 2.343 ( 5.465 0.306 5.385) 7.679 2.477 ( -3.254 -5.868 1.999) 7.001 2.783 ( 2.753 7.044 -6.088) 9.709 2.912 ( 1.693 -3.957 0.812) 4.380 3.001 ( 2.189 -4.944 -2.308) 5.879 3.394 ( 2.464 1.070 2.760) 3.852 3.439 ( -4.395 0.410 1.292) 4.599 5.347 ( -3.282 5.001 -1.500) 6.166 5.899 ( 3.277 -2.849 -0.895) 4.434 6.896 ( -7.653 7.565 3.691) 11.376======================= Grid point 299 (116/231) =======================q-point: (-0.31 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.725 ( 0.000 -8.576 0.343) 8.583 1.757 ( -0.000 -9.199 10.139) 13.690 2.157 ( -0.000 0.999 1.297) 1.637 2.387 ( -0.000 3.208 10.083) 10.581 2.781 ( 0.000 3.719 -4.599) 5.915 2.841 ( 0.000 -1.835 -0.412) 1.881 3.065 ( 0.000 -9.177 -3.324) 9.760 3.367 ( 0.000 -2.881 -1.156) 3.104 3.589 ( -0.000 -2.064 1.750) 2.706 5.497 ( 0.000 -3.516 -0.398) 3.538 5.503 ( 0.000 11.832 -2.294) 12.052 7.164 ( -0.000 5.725 1.300) 5.870======================= Grid point 300 (117/231) =======================q-point: (-0.23 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( -0.671 -14.432 2.524) 14.666 1.717 ( 7.470 -10.928 1.621) 13.336 2.198 ( 2.649 -0.314 2.597) 3.723 2.478 ( 2.046 2.016 12.152) 12.487 2.775 ( -1.402 0.622 -7.462) 7.618 2.838 ( 1.959 -2.313 -0.122) 3.033 2.954 ( 0.400 -8.415 -3.257) 9.032 3.344 ( 0.600 -2.076 1.011) 2.386 3.564 ( -2.297 -0.534 1.391) 2.738 5.437 ( -2.192 -0.492 -1.004) 2.460 5.685 ( 6.270 10.830 -1.119) 12.564 7.176 ( -5.917 6.050 1.778) 8.647======================= Grid point 301 (118/231) =======================q-point: (-0.15 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( 2.203 -15.541 0.973) 15.726 1.752 ( 9.852 -14.393 -0.762) 17.458 2.252 ( 4.511 -2.930 4.439) 6.974 2.510 ( -2.648 -3.247 7.512) 8.602 2.723 ( 4.454 -7.534 -6.181) 10.715 2.852 ( 2.162 -2.483 0.057) 3.293 2.940 ( 0.640 4.151 -2.765) 5.028 3.362 ( 2.506 -0.721 3.166) 4.102 3.510 ( -3.821 -0.021 -0.205) 3.826 5.406 ( -1.016 0.202 -1.027) 1.458 5.870 ( 2.955 8.971 -1.071) 9.506 7.115 ( -8.502 6.508 3.146) 11.160======================= Grid point 313 (119/231) =======================q-point: (-0.23 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.494 ( 0.000 -14.121 -2.913) 14.419 1.540 ( -0.000 -16.510 3.455) 16.867 2.194 ( -0.000 1.180 2.454) 2.723 2.475 ( -0.000 -9.535 9.922) 13.761 2.695 ( 0.000 -10.284 -6.929) 12.400 2.799 ( 0.000 -2.179 -0.258) 2.194 2.940 ( -0.000 6.420 0.123) 6.421 3.322 ( -0.000 -2.163 2.459) 3.275 3.584 ( 0.000 0.111 -0.287) 0.307 5.425 ( 0.000 -3.424 -0.013) 3.424 5.772 ( -0.000 16.598 -1.333) 16.651 7.293 ( -0.000 6.325 1.383) 6.474======================= Grid point 314 (120/231) =======================q-point: (-0.15 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( -0.380 -17.794 -2.677) 17.998 1.458 ( 7.443 -16.066 -0.030) 17.706 2.186 ( -0.420 -6.318 3.012) 7.012 2.411 ( 8.426 -15.855 0.878) 17.976 2.591 ( -2.283 -5.554 -0.406) 6.019 2.793 ( 1.687 -2.223 -0.112) 2.793 3.023 ( -0.963 10.229 1.482) 10.380 3.327 ( 1.629 -1.718 4.403) 4.999 3.561 ( -2.391 0.440 -2.708) 3.640 5.395 ( 0.020 -2.277 -0.092) 2.279 5.952 ( 1.799 15.856 -0.624) 15.970 7.307 ( -5.639 6.104 1.823) 8.508======================= Grid point 327 (121/231) =======================q-point: (-0.15 -0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.155 ( 0.000 -17.571 -5.833) 18.514 1.203 ( 0.000 -19.019 -0.761) 19.034 2.039 ( 0.000 -29.957 -2.760) 30.084 2.226 ( -0.000 0.485 1.954) 2.014 2.564 ( -0.000 -6.442 1.903) 6.717 2.759 ( 0.000 -1.860 0.148) 1.865 3.144 ( -0.000 9.614 3.423) 10.205 3.315 ( -0.000 -1.459 6.876) 7.029 3.574 ( 0.000 1.140 -5.943) 6.051 5.376 ( -0.000 -1.699 0.441) 1.755 6.097 ( -0.000 16.703 0.740) 16.719 7.418 ( -0.000 5.774 0.724) 5.820======================= Grid point 370 (122/231) =======================q-point: ( 0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.430 ( -0.000 0.000 19.640) 19.640 0.430 ( -0.000 0.000 19.640) 19.640 0.619 ( -0.000 0.000 29.311) 29.311 2.208 ( 0.000 -0.000 -2.897) 2.897 2.208 ( 0.000 -0.000 -2.897) 2.897 2.720 ( -0.000 0.000 1.798) 1.798 2.720 ( -0.000 0.000 1.798) 1.798 3.545 ( 0.000 -0.000 -13.476) 13.476 4.629 ( -0.000 0.000 5.663) 5.663 5.379 ( 0.000 -0.000 -0.226) 0.226 5.379 ( 0.000 -0.000 -0.226) 0.226 7.510 ( -0.000 0.000 0.182) 0.182======================= Grid point 371 (123/231) =======================q-point: ( 0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.515 ( 6.352 3.667 14.627) 16.363 0.523 ( 3.771 2.177 17.049) 17.596 1.052 ( 21.453 12.386 15.518) 29.231 2.200 ( 0.244 0.141 -2.969) 2.982 2.262 ( 5.625 3.247 -2.287) 6.886 2.743 ( 0.832 0.480 1.874) 2.106 2.905 ( 10.980 6.339 -7.961) 14.970 3.410 ( -6.043 -3.489 -10.816) 12.871 4.034 ( -19.129 -11.044 18.295) 28.681 5.379 ( -0.168 -0.097 -0.051) 0.200 6.252 ( 29.144 16.827 -18.750) 38.524 7.401 ( -8.052 -4.649 -4.118) 10.169======================= Grid point 372 (124/231) =======================q-point: ( 0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.719 ( 9.848 5.686 4.855) 12.365 0.767 ( 12.080 6.974 7.813) 15.988 1.551 ( 19.894 11.486 3.091) 23.179 2.200 ( 0.619 0.357 -2.802) 2.892 2.422 ( 8.293 4.788 0.650) 9.598 2.766 ( 0.775 0.447 1.336) 1.608 3.088 ( 8.332 4.810 -8.944) 13.136 3.278 ( -2.693 -1.555 -6.021) 6.776 3.787 ( -10.132 -5.850 9.451) 15.039 5.377 ( 0.110 0.063 0.025) 0.129 6.506 ( -0.862 -0.498 2.784) 2.957 7.201 ( -5.625 -3.247 -13.657) 15.123======================= Grid point 373 (125/231) =======================q-point: ( 0.38 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.986 ( 14.122 8.154 -4.248) 16.851 1.081 ( 13.859 8.002 3.512) 16.384 1.947 ( 15.919 9.191 -5.296) 19.129 2.206 ( 0.706 0.407 -2.442) 2.575 2.611 ( 7.715 4.454 3.644) 9.625 2.787 ( 0.825 0.477 0.732) 1.202 3.212 ( 4.557 2.631 -7.802) 9.411 3.260 ( 2.747 1.586 -0.948) 3.310 3.608 ( -8.200 -4.735 4.748) 10.593 5.391 ( 1.224 0.707 0.043) 1.414 6.320 ( -15.633 -9.026 8.891) 20.122 7.078 ( -1.865 -1.077 -13.662) 13.831======================= Grid point 374 (126/231) =======================q-point: ( 0.46 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( 17.625 10.176 -8.678) 22.125 1.391 ( 13.024 7.519 0.804) 15.060 2.210 ( 0.196 0.113 -1.819) 1.833 2.223 ( 10.838 6.257 -7.457) 14.568 2.777 ( 5.694 3.287 4.397) 7.909 2.810 ( 1.048 0.605 0.414) 1.279 3.261 ( 1.130 0.652 4.103) 4.305 3.346 ( 4.940 2.852 -7.165) 9.158 3.464 ( -5.463 -3.154 1.619) 6.513 5.432 ( 2.350 1.357 0.130) 2.716 5.949 ( -18.663 -10.775 5.782) 22.312 7.000 ( -1.925 -1.111 -7.616) 7.934======================= Grid point 375 (127/231) =======================q-point: ( 0.54 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.653 ( 10.254 5.920 -0.887) 11.873 1.691 ( 18.131 10.468 -11.195) 23.741 2.199 ( -0.875 -0.505 -0.949) 1.386 2.381 ( 5.676 3.277 -6.271) 9.071 2.835 ( 1.014 0.585 0.383) 1.231 2.881 ( 2.061 1.190 3.375) 4.129 3.272 ( -2.285 -1.319 7.429) 7.883 3.366 ( -3.252 -1.877 0.349) 3.771 3.445 ( 5.835 3.369 -6.873) 9.624 5.488 ( 2.416 1.395 0.345) 2.811 5.577 ( -15.135 -8.738 3.289) 17.783 6.947 ( -1.003 -0.579 -2.674) 2.914======================= Grid point 376 (128/231) =======================q-point: ( 0.62 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( 5.523 3.189 -1.664) 6.591 2.013 ( 13.446 7.763 -13.024) 20.265 2.167 ( -1.514 -0.874 -0.134) 1.753 2.449 ( 2.644 1.527 -4.990) 5.850 2.854 ( 0.417 0.241 0.472) 0.674 2.869 ( -4.389 -2.534 1.475) 5.278 3.204 ( -4.507 -2.602 3.176) 6.096 3.330 ( -0.312 -0.180 2.219) 2.248 3.556 ( 4.802 2.773 -1.872) 5.853 5.337 ( -6.646 -3.837 2.278) 8.005 5.530 ( 1.020 0.589 0.567) 1.307 6.947 ( 1.385 0.800 0.849) 1.811======================= Grid point 377 (129/231) =======================q-point: (-0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.859 ( -2.847 -1.644 -0.711) 3.363 2.126 ( -1.801 -1.040 -9.371) 9.599 2.154 ( 0.874 0.505 -0.509) 1.130 2.501 ( 4.953 2.860 -6.652) 8.773 2.747 ( -4.224 -2.438 -0.801) 4.942 2.854 ( -0.557 -0.321 0.490) 0.808 3.120 ( -4.791 -2.766 3.643) 6.624 3.343 ( 0.437 0.252 2.047) 2.109 3.623 ( 1.235 0.713 -0.382) 1.476 5.308 ( 3.316 1.914 1.416) 4.082 5.532 ( -1.125 -0.650 0.603) 1.432 7.016 ( 4.085 2.358 2.968) 5.573======================= Grid point 378 (130/231) =======================q-point: (-0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.714 ( -9.582 -5.532 1.228) 11.132 1.902 ( -13.765 -7.947 -3.344) 16.242 2.188 ( 1.863 1.075 -1.429) 2.582 2.615 ( 5.448 3.145 -5.282) 8.214 2.702 ( -0.545 -0.315 -1.819) 1.925 2.833 ( -1.411 -0.814 0.326) 1.661 2.988 ( -7.561 -4.366 2.621) 9.116 3.355 ( 0.228 0.132 0.034) 0.266 3.612 ( -1.664 -0.960 -0.158) 1.927 5.477 ( 11.029 6.367 0.078) 12.735 5.489 ( -2.692 -1.554 0.356) 3.129 7.140 ( 5.870 3.389 3.495) 7.627======================= Grid point 379 (131/231) =======================q-point: (-0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.462 ( -13.418 -7.747 3.206) 15.821 1.561 ( -15.784 -9.113 -0.342) 18.229 2.216 ( 1.125 0.650 -1.796) 2.216 2.517 ( -16.134 -9.315 2.783) 18.836 2.665 ( -2.755 -1.591 -1.741) 3.627 2.797 ( -1.759 -1.016 0.029) 2.031 2.960 ( 7.199 4.156 -4.283) 9.351 3.350 ( -0.370 -0.214 -2.822) 2.854 3.573 ( -1.608 -0.929 1.867) 2.634 5.425 ( -2.755 -1.590 -0.074) 3.182 5.769 ( 14.683 8.477 -0.827) 16.974 7.288 ( 6.174 3.565 2.320) 7.497======================= Grid point 384 (132/231) =======================q-point: ( 0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.545 ( -0.000 8.810 13.178) 15.852 0.727 ( -0.000 11.476 14.483) 18.478 1.060 ( -0.000 20.540 17.911) 27.253 2.185 ( 0.000 -0.037 -3.661) 3.662 2.251 ( 0.000 6.224 -2.204) 6.603 2.727 ( -0.000 0.025 1.687) 1.687 2.895 ( 0.000 11.398 -4.986) 12.441 3.362 ( 0.000 -7.156 -12.471) 14.378 4.100 ( -0.000 -22.759 16.118) 27.888 5.363 ( 0.000 -0.839 -0.332) 0.902 6.163 ( 0.000 31.336 -15.228) 34.840 7.426 ( 0.000 -5.615 -4.196) 7.010======================= Grid point 385 (133/231) =======================q-point: ( 0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.723 ( 3.631 12.106 6.898) 14.399 0.856 ( -1.675 15.153 12.052) 19.434 1.430 ( 11.802 18.184 5.536) 22.374 2.196 ( 1.391 1.433 -3.578) 4.097 2.349 ( 4.950 6.496 0.651) 8.193 2.752 ( 1.603 0.041 1.295) 2.061 3.015 ( 4.196 8.465 -6.449) 11.439 3.246 ( -0.718 -5.216 -9.349) 10.730 3.895 ( -7.527 -11.566 9.947) 17.011 5.364 ( 0.793 -0.725 -0.132) 1.082 6.424 ( 8.364 3.990 -2.665) 9.642 7.274 ( -8.633 -2.805 -9.785) 13.347======================= Grid point 386 (134/231) =======================q-point: ( 0.38 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.918 ( 4.814 11.726 1.428) 12.756 1.081 ( 4.890 18.308 6.015) 19.881 1.785 ( 12.673 12.650 -4.873) 18.557 2.220 ( -0.226 3.627 -3.239) 4.868 2.531 ( 8.213 5.108 4.343) 10.603 2.782 ( 1.129 0.729 0.716) 1.523 3.134 ( 4.566 4.972 -7.861) 10.361 3.204 ( 3.015 -2.208 -3.038) 4.816 3.703 ( -7.655 -7.520 5.077) 11.871 5.377 ( 1.084 0.311 0.040) 1.128 6.433 ( -4.421 -11.087 8.144) 14.449 7.085 ( -6.359 0.768 -14.322) 15.689======================= Grid point 387 (135/231) =======================q-point: ( 0.46 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.148 ( 10.127 11.353 -3.537) 15.619 1.379 ( 6.788 19.080 1.992) 20.349 2.068 ( 11.972 7.751 -7.301) 16.022 2.234 ( -1.226 3.922 -2.849) 5.001 2.720 ( 6.534 3.777 4.657) 8.868 2.814 ( 1.073 2.127 0.622) 2.462 3.207 ( 4.656 -0.149 -2.123) 5.120 3.267 ( 4.667 1.074 -3.701) 6.053 3.534 ( -6.486 -5.087 2.145) 8.517 5.409 ( 1.798 1.289 0.260) 2.227 6.165 ( -15.317 -11.596 6.681) 20.340 6.978 ( -1.826 -1.638 -9.550) 9.860======================= Grid point 388 (136/231) =======================q-point: ( 0.54 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.441 ( 14.053 9.459 -5.910) 17.941 1.671 ( 5.936 18.555 -1.033) 19.508 2.233 ( -1.778 3.072 -2.400) 4.285 2.278 ( 8.283 4.730 -5.627) 11.075 2.819 ( 1.797 0.965 1.010) 2.276 2.884 ( 2.385 3.885 2.937) 5.423 3.265 ( 2.573 -4.257 5.613) 7.499 3.343 ( 5.903 2.484 -7.468) 9.838 3.409 ( -4.348 -3.087 0.331) 5.343 5.451 ( 1.494 -0.466 0.862) 1.787 5.814 ( -16.960 -4.869 2.867) 17.876 6.916 ( 0.364 -3.811 -3.788) 5.386======================= Grid point 389 (137/231) =======================q-point: ( 0.62 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.725 ( 12.219 6.719 -6.395) 15.340 1.915 ( 4.284 14.990 -4.299) 16.172 2.217 ( -2.414 2.874 -1.611) 4.084 2.396 ( 3.898 2.649 -4.604) 6.588 2.840 ( 0.018 -0.566 0.504) 0.758 2.935 ( -1.641 2.134 1.899) 3.295 3.232 ( -2.072 -4.798 0.660) 5.268 3.341 ( -1.002 -1.342 1.907) 2.538 3.463 ( 7.434 0.905 -1.552) 7.648 5.391 ( -4.786 -7.236 2.115) 8.929 5.625 ( -7.058 7.426 0.398) 10.253 6.898 ( 2.803 -3.699 0.020) 4.641======================= Grid point 390 (138/231) =======================q-point: (-0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.907 ( 3.499 6.105 -4.664) 8.442 2.024 ( -0.261 1.950 -4.922) 5.301 2.227 ( -0.763 6.708 -3.484) 7.597 2.444 ( 2.146 1.444 -4.556) 5.239 2.780 ( -4.140 -4.685 -0.335) 6.262 2.903 ( -3.378 2.515 0.138) 4.213 3.160 ( -2.188 -2.862 1.359) 3.850 3.345 ( 0.588 -0.286 2.753) 2.829 3.569 ( 4.948 -1.120 0.376) 5.087 5.290 ( -0.617 -2.346 1.910) 3.087 5.615 ( -4.594 7.319 0.284) 8.646 6.942 ( 5.574 -2.512 2.073) 6.455======================= Grid point 391 (139/231) =======================q-point: (-0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.873 ( -11.118 1.959 0.899) 11.325 1.959 ( -3.452 -5.765 -7.051) 9.740 2.230 ( -3.550 4.537 -1.790) 6.032 2.516 ( 6.239 4.562 -8.404) 11.418 2.695 ( -0.668 -2.835 0.945) 3.062 2.875 ( -2.885 1.665 0.250) 3.341 3.078 ( -5.744 -3.911 3.461) 7.763 3.359 ( 0.065 0.197 1.294) 1.310 3.599 ( 1.057 -2.718 -0.442) 2.950 5.344 ( 6.471 0.403 1.351) 6.622 5.603 ( -4.841 7.544 0.070) 8.964 7.045 ( 7.797 -1.474 2.450) 8.305======================= Grid point 392 (140/231) =======================q-point: (-0.15 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( -14.179 -6.386 1.737) 15.647 1.744 ( -13.596 -2.692 -2.756) 14.132 2.224 ( -1.306 3.030 -2.454) 4.112 2.605 ( 0.846 1.530 -12.055) 12.181 2.693 ( -1.036 -2.490 8.320) 8.746 2.837 ( -3.018 0.763 0.144) 3.116 2.928 ( -4.964 -2.545 1.454) 5.765 3.356 ( -0.836 0.535 -1.312) 1.645 3.572 ( -0.126 -2.858 -0.130) 2.864 5.428 ( 1.433 -2.216 0.695) 2.729 5.680 ( 5.719 11.107 -0.145) 12.494 7.179 ( 8.729 -1.215 1.157) 8.889======================= Grid point 398 (141/231) =======================q-point: ( 0.31 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.853 ( -0.000 15.160 4.202) 15.732 1.040 ( -0.000 12.493 8.395) 15.052 1.570 ( -0.000 23.458 3.568) 23.728 2.157 ( 0.000 -0.073 -3.865) 3.866 2.402 ( -0.000 9.200 1.880) 9.390 2.744 ( -0.000 0.725 1.337) 1.521 3.050 ( 0.000 8.359 -4.850) 9.665 3.160 ( 0.000 -5.403 -9.127) 10.607 3.867 ( -0.000 -12.378 7.291) 14.366 5.351 ( 0.000 0.023 -0.119) 0.121 6.368 ( -0.000 -1.869 1.738) 2.552 7.291 ( 0.000 -2.024 -11.333) 11.513======================= Grid point 399 (142/231) =======================q-point: ( 0.38 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( 0.582 14.239 0.553) 14.261 1.216 ( 3.424 15.025 6.011) 16.540 1.789 ( 1.653 17.915 -5.680) 18.866 2.204 ( 4.858 2.113 -3.804) 6.522 2.520 ( 2.363 9.015 5.822) 10.989 2.770 ( 1.306 1.055 0.772) 1.848 3.093 ( 1.802 -1.386 -6.688) 7.063 3.136 ( 2.104 4.313 -3.034) 5.678 3.738 ( -4.300 -9.532 3.837) 11.139 5.364 ( 0.929 0.932 0.098) 1.320 6.342 ( 2.176 -12.907 6.804) 14.751 7.175 ( -7.026 0.403 -12.750) 14.563======================= Grid point 400 (143/231) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.161 ( 2.686 13.288 -2.420) 13.772 1.483 ( 6.426 18.480 4.043) 19.979 1.963 ( 6.406 10.572 -7.777) 14.604 2.275 ( 1.117 4.168 -4.247) 6.054 2.688 ( 4.652 7.433 6.016) 10.634 2.810 ( 1.767 1.879 0.132) 2.582 3.110 ( 4.296 -2.769 -1.193) 5.248 3.210 ( 2.658 3.919 -3.633) 5.968 3.585 ( -5.350 -6.597 1.211) 8.579 5.399 ( 1.389 1.879 0.409) 2.372 6.216 ( -3.430 -15.826 7.126) 17.692 7.010 ( -7.294 -0.144 -10.715) 12.963======================= Grid point 401 (144/231) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( 7.215 12.639 -3.558) 14.982 1.785 ( 5.170 20.121 2.575) 20.934 2.151 ( 8.670 5.539 -5.776) 11.799 2.304 ( -1.024 5.245 -2.746) 6.008 2.812 ( 1.664 3.665 1.636) 4.345 2.881 ( 3.387 3.469 1.434) 5.056 3.162 ( 5.183 -4.995 4.019) 8.244 3.269 ( 2.716 2.598 -5.784) 6.898 3.451 ( -4.554 -3.972 -0.213) 6.047 5.436 ( 0.635 0.310 1.016) 1.237 5.999 ( -9.279 -8.146 3.470) 12.826 6.873 ( -3.128 -3.793 -5.789) 7.595======================= Grid point 402 (145/231) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.603 ( 9.372 10.634 -4.492) 14.869 2.039 ( 1.848 18.563 1.127) 18.689 2.257 ( 1.045 1.584 -3.177) 3.701 2.363 ( 2.333 6.643 -2.609) 7.508 2.849 ( -0.559 1.591 0.146) 1.692 2.966 ( 1.892 2.721 1.303) 3.561 3.185 ( 1.961 -5.880 2.589) 6.717 3.325 ( 3.843 -1.511 -2.588) 4.873 3.367 ( -0.409 -0.693 -0.663) 1.043 5.396 ( -3.092 -5.902 1.734) 6.885 5.840 ( -8.277 6.175 0.219) 10.329 6.800 ( 1.806 -6.413 -1.341) 6.796======================= Grid point 403 (146/231) =======================q-point: ( 0.69 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.820 ( 7.671 7.247 -6.058) 12.168 2.181 ( -5.800 11.878 1.675) 13.324 2.272 ( 1.162 5.264 -2.597) 5.984 2.426 ( 0.569 2.664 -2.942) 4.010 2.809 ( -4.089 -2.358 -1.268) 4.887 2.984 ( -2.682 2.525 -0.582) 3.729 3.152 ( -0.115 -2.883 0.038) 2.885 3.330 ( 1.457 -1.647 2.702) 3.484 3.445 ( 7.336 -2.291 0.081) 7.686 5.285 ( -2.324 -5.208 1.599) 5.923 5.812 ( -7.025 11.678 -0.462) 13.636 6.802 ( 6.075 -6.706 1.093) 9.114======================= Grid point 404 (147/231) =======================q-point: (-0.23 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.920 ( 0.691 0.537 -6.735) 6.792 2.115 ( -10.925 6.720 1.544) 12.919 2.321 ( -2.733 3.566 -1.612) 4.773 2.465 ( 3.177 5.379 -3.443) 7.134 2.694 ( -3.664 -3.708 -1.430) 5.405 2.953 ( -3.574 2.554 -0.251) 4.400 3.118 ( -1.987 -2.669 1.666) 3.721 3.355 ( 1.216 -0.082 1.556) 1.977 3.520 ( 4.592 -3.982 0.128) 6.080 5.264 ( 3.249 -1.658 1.446) 3.924 5.797 ( -7.684 10.789 -0.428) 13.252 6.875 ( 8.977 -5.620 1.390) 10.682======================= Grid point 405 (148/231) =======================q-point: (-0.15 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.779 ( -10.558 -5.878 -2.976) 12.445 1.980 ( -13.351 4.865 0.160) 14.210 2.290 ( -2.933 3.652 -3.100) 5.617 2.560 ( 0.679 3.425 -8.757) 9.427 2.661 ( 4.622 -0.960 6.621) 8.132 2.908 ( -4.040 1.392 -0.104) 4.275 3.026 ( -6.686 -3.366 2.548) 7.907 3.371 ( -0.168 0.975 -0.539) 1.127 3.524 ( 1.526 -4.174 -0.889) 4.532 5.348 ( 5.998 -0.661 1.388) 6.192 5.779 ( -4.610 9.303 -0.271) 10.387 6.992 ( 10.227 -4.556 -0.150) 11.196======================= Grid point 412 (149/231) =======================q-point: ( 0.38 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.145 ( 0.000 13.878 -2.560) 14.112 1.313 ( -0.000 11.804 2.639) 12.095 1.958 ( 0.000 17.497 -9.279) 19.806 2.134 ( 0.000 0.200 -2.788) 2.795 2.633 ( -0.000 11.659 7.490) 13.858 2.773 ( -0.000 1.472 0.887) 1.719 3.032 ( 0.000 -2.465 -3.637) 4.394 3.171 ( 0.000 6.277 -2.225) 6.659 3.691 ( -0.000 -9.111 1.690) 9.267 5.370 ( -0.000 2.022 0.157) 2.028 6.203 ( -0.000 -16.569 7.342) 18.123 7.196 ( 0.000 -0.099 -11.829) 11.829======================= Grid point 413 (150/231) =======================q-point: ( 0.46 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.256 ( 0.207 12.376 -5.303) 13.466 1.504 ( 8.290 12.226 1.217) 14.821 2.020 ( -1.850 10.956 -6.454) 12.850 2.217 ( 6.422 2.034 -5.239) 8.534 2.773 ( -0.228 11.518 6.552) 13.253 2.802 ( 1.164 2.057 0.296) 2.382 3.027 ( 2.282 -2.007 0.708) 3.120 3.226 ( 0.275 5.598 -1.653) 5.844 3.589 ( -2.755 -6.832 -0.358) 7.376 5.404 ( 0.892 2.859 0.332) 3.013 6.073 ( 1.709 -18.484 6.670) 19.725 7.099 ( -6.313 -0.473 -10.030) 11.861======================= Grid point 414 (151/231) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( 3.553 12.056 -4.737) 13.432 1.816 ( 12.491 13.540 2.062) 18.536 2.107 ( 2.308 8.688 -3.213) 9.546 2.307 ( 4.347 2.134 -4.436) 6.567 2.841 ( 1.633 2.348 -0.343) 2.881 2.881 ( -0.306 6.529 2.914) 7.157 3.064 ( 3.298 -2.470 4.403) 6.030 3.269 ( -0.325 4.578 -2.523) 5.237 3.479 ( -3.609 -3.984 -1.589) 5.606 5.441 ( 0.048 1.202 0.827) 1.460 5.960 ( 1.913 -13.487 4.229) 14.264 6.930 ( -8.432 -1.672 -7.134) 11.171======================= Grid point 415 (152/231) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.571 ( 6.487 11.361 -3.035) 13.430 2.145 ( 8.465 13.622 3.371) 16.388 2.211 ( 2.879 4.577 -2.448) 5.935 2.395 ( 3.291 5.758 -2.698) 7.160 2.896 ( 0.295 4.288 -0.057) 4.298 2.917 ( 2.493 -1.941 1.736) 3.605 3.105 ( 2.471 -2.494 4.028) 5.343 3.284 ( -0.828 2.255 -3.851) 4.539 3.385 ( -2.974 -2.181 -1.403) 3.946 5.400 ( -3.237 -5.162 1.308) 6.231 5.940 ( 2.172 0.587 1.298) 2.598 6.760 ( -5.609 -4.337 -3.522) 7.917======================= Grid point 416 (153/231) =======================q-point: ( 0.69 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.773 ( 6.272 9.322 -2.832) 11.587 2.269 ( 1.415 1.852 -1.626) 2.842 2.360 ( 2.175 10.857 3.780) 11.700 2.469 ( -1.964 5.600 -2.024) 6.270 2.874 ( -4.619 1.182 -0.847) 4.843 2.997 ( 4.559 0.634 -0.050) 4.603 3.121 ( 0.910 -1.336 0.910) 1.856 3.257 ( 1.714 -4.313 -0.285) 4.650 3.358 ( 1.088 -0.053 -0.723) 1.308 5.281 ( -3.379 -6.193 1.008) 7.126 6.016 ( -1.746 11.180 -0.304) 11.320 6.653 ( 1.280 -8.217 -0.339) 8.323======================= Grid point 417 (154/231) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.913 ( 2.019 5.680 -3.835) 7.145 2.285 ( -1.960 2.358 0.315) 3.083 2.415 ( -5.699 0.532 -1.603) 5.944 2.482 ( 1.272 7.275 4.222) 8.507 2.765 ( -8.185 1.264 -4.291) 9.327 3.024 ( -1.972 2.116 -0.799) 3.001 3.119 ( -0.446 -1.314 0.880) 1.643 3.304 ( 6.209 -3.172 1.923) 7.232 3.391 ( 4.170 -2.181 -0.777) 4.770 5.211 ( 0.629 -3.252 0.880) 3.427 6.049 ( -8.445 12.572 -0.722) 15.163 6.656 ( 8.863 -8.916 0.690) 12.591======================= Grid point 418 (155/231) =======================q-point: (-0.15 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.886 ( -7.197 0.223 -3.839) 8.160 2.226 ( -9.170 2.910 1.798) 9.787 2.347 ( -2.045 2.284 -3.183) 4.419 2.586 ( 2.898 -4.452 4.584) 7.016 2.639 ( -5.361 8.610 -2.198) 10.378 2.986 ( -3.844 0.652 -0.590) 3.943 3.084 ( -2.780 -1.662 1.450) 3.549 3.366 ( 2.200 0.965 -0.666) 2.493 3.430 ( 4.128 -4.389 -1.254) 6.155 5.246 ( 5.216 -1.044 1.076) 5.427 5.983 ( -9.749 7.169 -0.111) 12.101 6.760 ( 11.181 -5.469 -0.913) 12.481======================= Grid point 426 (156/231) =======================q-point: ( 0.46 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.339 ( 0.000 10.312 -8.244) 13.202 1.527 ( 0.000 9.912 -1.397) 10.010 2.132 ( 0.000 0.742 -0.599) 0.953 2.132 ( 0.000 8.368 -7.354) 11.141 2.811 ( -0.000 1.906 0.396) 1.947 2.910 ( -0.000 9.391 3.577) 10.049 3.004 ( -0.000 0.129 3.552) 3.555 3.286 ( -0.000 6.934 0.566) 6.957 3.548 ( 0.000 -5.175 -1.922) 5.520 5.429 ( -0.000 3.686 0.182) 3.691 5.892 ( -0.000 -19.001 5.692) 19.835 7.113 ( 0.000 -1.211 -8.632) 8.717======================= Grid point 427 (157/231) =======================q-point: ( 0.54 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.421 ( 2.177 9.694 -6.807) 12.044 1.711 ( 11.222 9.489 -0.974) 14.728 2.159 ( 1.443 5.710 0.565) 5.916 2.213 ( 4.077 1.618 -4.124) 6.020 2.835 ( 0.561 1.557 -0.114) 1.659 2.954 ( -0.409 0.133 3.054) 3.084 3.051 ( 0.439 4.030 3.321) 5.240 3.343 ( -1.714 6.254 0.787) 6.532 3.489 ( -2.091 -1.176 -2.899) 3.763 5.463 ( -0.525 2.171 0.390) 2.267 5.769 ( 4.298 -15.214 3.719) 16.241 7.022 ( -5.977 -1.300 -6.694) 9.067======================= Grid point 428 (158/231) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.564 ( 5.456 9.612 -2.862) 11.417 2.041 ( 15.280 9.289 1.130) 17.917 2.248 ( 1.041 6.002 0.042) 6.092 2.303 ( 8.107 0.282 -1.912) 8.335 2.845 ( 0.422 -2.386 1.075) 2.651 2.956 ( 0.155 -0.044 2.696) 2.701 3.096 ( 0.170 2.350 1.954) 3.061 3.352 ( -2.493 3.668 -0.373) 4.451 3.426 ( -5.028 1.477 -3.517) 6.311 5.413 ( -3.705 -5.092 0.794) 6.347 5.810 ( 9.951 -3.494 1.575) 10.664 6.860 ( -9.264 -1.167 -4.358) 10.304======================= Grid point 429 (159/231) =======================q-point: ( 0.69 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.749 ( 6.449 8.304 -0.645) 10.533 2.257 ( 2.345 3.114 -0.478) 3.928 2.375 ( 5.133 5.514 3.211) 8.189 2.471 ( 9.576 3.914 -3.299) 10.858 2.826 ( 3.905 -7.408 3.914) 9.244 2.985 ( 0.440 3.553 0.620) 3.634 3.115 ( -0.251 0.864 0.597) 1.080 3.302 ( -8.527 2.100 -3.176) 9.339 3.355 ( -0.595 0.059 -0.591) 0.841 5.289 ( -4.128 -5.689 0.312) 7.036 6.003 ( 11.427 3.634 0.850) 12.021 6.672 ( -9.680 -2.366 -2.033) 10.170======================= Grid point 430 (160/231) =======================q-point: ( 0.77 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.913 ( 4.432 5.986 -0.428) 7.460 2.305 ( 1.161 2.576 -0.590) 2.886 2.436 ( -0.442 -2.768 1.249) 3.068 2.557 ( -0.996 2.221 -0.287) 2.451 2.884 ( 2.105 -0.489 0.319) 2.185 3.051 ( 2.524 5.350 0.207) 5.919 3.117 ( 0.947 -0.509 -0.289) 1.113 3.170 ( -3.685 -3.196 -0.406) 4.895 3.357 ( 0.378 0.354 -0.106) 0.529 5.193 ( -1.934 -2.976 0.133) 3.552 6.234 ( 6.484 10.245 0.103) 12.125 6.485 ( -5.234 -8.122 -0.257) 9.666======================= Grid point 431 (161/231) =======================q-point: (-0.15 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.979 ( -2.155 3.070 -1.830) 4.173 2.333 ( -1.972 1.936 1.209) 3.016 2.381 ( -0.923 -1.114 -1.709) 2.239 2.527 ( -0.856 -5.193 2.241) 5.720 2.841 ( -7.219 5.214 0.555) 8.922 3.052 ( -4.711 1.180 -0.401) 4.873 3.108 ( -0.889 -0.601 1.248) 1.646 3.239 ( 10.000 -2.147 -1.949) 10.412 3.372 ( 1.012 0.516 -0.387) 1.200 5.176 ( 2.001 -0.736 0.374) 2.165 6.222 ( -12.760 1.449 0.293) 12.845 6.518 ( 12.646 -1.386 -0.808) 12.747======================= Grid point 440 (162/231) =======================q-point: ( 0.54 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.465 ( 0.000 8.579 -4.732) 9.798 1.681 ( 0.000 7.468 -1.902) 7.707 2.148 ( -0.000 0.610 0.787) 0.996 2.235 ( -0.000 5.518 -0.337) 5.528 2.848 ( -0.000 1.632 -0.048) 1.633 2.939 ( -0.000 -4.923 4.943) 6.976 3.099 ( -0.000 3.852 0.627) 3.903 3.396 ( 0.000 0.615 -0.097) 0.623 3.531 ( 0.000 7.180 -2.178) 7.504 5.502 ( -0.000 3.546 -0.113) 3.548 5.588 ( -0.000 -14.662 2.471) 14.869 7.041 ( 0.000 -0.973 -5.430) 5.517======================= Grid point 441 (163/231) =======================q-point: ( 0.62 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( 3.215 8.472 0.163) 9.063 1.863 ( 13.402 6.670 -0.147) 14.971 2.190 ( 3.954 -0.413 0.017) 3.976 2.291 ( 0.592 4.769 1.629) 5.074 2.841 ( -1.670 -2.335 1.369) 3.181 2.923 ( 2.283 -3.334 3.257) 5.189 3.128 ( -0.281 2.311 0.548) 2.392 3.385 ( -0.808 0.029 -0.948) 1.246 3.559 ( -4.651 6.870 -2.775) 8.748 5.423 ( -3.595 -6.675 0.316) 7.588 5.622 ( 8.580 -1.177 0.435) 8.671 6.971 ( -5.654 0.120 -3.777) 6.801======================= Grid point 442 (164/231) =======================q-point: ( 0.69 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( 5.292 6.880 2.722) 9.097 2.204 ( 17.719 5.996 0.674) 18.719 2.251 ( 4.706 -1.446 -1.911) 5.281 2.359 ( 2.485 1.995 3.262) 4.561 2.770 ( -2.038 -5.879 2.603) 6.744 2.964 ( 3.275 -0.334 0.982) 3.435 3.138 ( -0.743 0.985 0.401) 1.297 3.369 ( -1.066 0.355 -0.904) 1.442 3.486 ( -8.808 4.290 -2.807) 10.191 5.308 ( -3.769 -4.155 -0.501) 5.632 5.801 ( 12.949 0.142 0.528) 12.960 6.837 ( -9.813 1.328 -2.042) 10.111======================= Grid point 443 (165/231) =======================q-point: (-0.23 -0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.876 ( 5.446 3.558 3.123) 7.216 2.294 ( 2.390 0.532 -1.410) 2.825 2.395 ( 2.743 -4.344 2.351) 5.650 2.526 ( 9.246 5.042 -4.229) 11.348 2.719 ( 4.667 -6.582 4.479) 9.228 3.019 ( 3.088 -0.404 0.239) 3.123 3.124 ( -0.970 -0.468 -0.206) 1.097 3.324 ( -6.859 2.316 -1.995) 7.509 3.383 ( -4.216 2.285 0.874) 4.875 5.219 ( -3.473 -0.912 -0.676) 3.654 6.042 ( 15.163 -0.799 0.572) 15.195 6.662 ( -12.566 2.623 -0.539) 12.849======================= Grid point 454 (166/231) =======================q-point: ( 0.62 0.62 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( -0.000 8.891 6.969) 11.297 1.791 ( -0.000 4.336 0.335) 4.349 2.155 ( -0.000 -0.455 0.479) 0.661 2.332 ( -0.000 3.410 1.980) 3.943 2.841 ( -0.000 -7.752 4.225) 8.829 2.869 ( 0.000 0.625 -0.357) 0.720 3.151 ( -0.000 1.479 0.684) 1.630 3.391 ( 0.000 0.574 -1.024) 1.174 3.645 ( 0.000 4.108 -3.547) 5.427 5.387 ( 0.000 -6.418 -0.499) 6.437 5.551 ( 0.000 1.413 -0.500) 1.499 7.015 ( 0.000 1.495 -2.745) 3.126======================= Grid point 455 (167/231) =======================q-point: (-0.31 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.749 ( 0.991 6.540 8.426) 10.712 1.952 ( 12.787 0.805 1.948) 12.960 2.188 ( 4.163 0.626 0.697) 4.267 2.365 ( 0.312 0.938 2.888) 3.052 2.763 ( -2.072 -4.985 1.555) 5.618 2.901 ( 3.137 -0.837 0.176) 3.251 3.157 ( -0.637 0.162 0.420) 0.780 3.387 ( -0.779 0.612 -1.052) 1.445 3.616 ( -4.439 1.065 -3.165) 5.555 5.327 ( -2.049 -1.404 -1.401) 2.852 5.622 ( 7.756 -0.230 -0.290) 7.764 6.983 ( -5.504 3.058 -1.611) 6.499======================= Grid point 456 (168/231) =======================q-point: (-0.23 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.847 ( 2.251 1.096 7.248) 7.669 2.134 ( 11.775 -6.572 -2.109) 13.649 2.306 ( 4.834 -0.537 1.346) 5.046 2.423 ( 6.107 4.416 4.488) 8.771 2.689 ( -2.844 -2.821 -0.346) 4.021 2.951 ( 3.800 -1.553 0.159) 4.109 3.131 ( -1.283 -2.100 -0.820) 2.594 3.370 ( -1.115 0.312 -1.142) 1.627 3.522 ( -6.425 0.822 -0.338) 6.486 5.280 ( -3.362 2.044 -1.480) 4.204 5.793 ( 12.876 -1.199 0.234) 12.934 6.885 ( -9.825 4.380 -0.466) 10.767======================= Grid point 468 (169/231) =======================q-point: (-0.31 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( -0.000 -1.732 1.687) 2.418 1.860 ( -0.000 3.721 14.217) 14.696 2.147 ( -0.000 -0.026 0.184) 0.186 2.378 ( -0.000 0.171 4.362) 4.365 2.747 ( 0.000 -2.401 -0.014) 2.401 2.865 ( 0.000 -0.722 -0.502) 0.879 3.157 ( 0.000 -1.818 -0.402) 1.862 3.392 ( 0.000 -0.281 -1.788) 1.810 3.638 ( 0.000 -1.598 -1.954) 2.524 5.346 ( 0.000 3.265 -2.009) 3.834 5.546 ( 0.000 -1.466 -0.658) 1.607 7.062 ( 0.000 4.603 -1.219) 4.762======================= Grid point 469 (170/231) =======================q-point: (-0.23 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.869 ( 0.832 -2.419 8.526) 8.901 1.881 ( 5.477 -9.035 1.032) 10.615 2.212 ( 5.537 -0.430 1.569) 5.771 2.427 ( 1.740 4.691 8.243) 9.643 2.717 ( -2.084 0.340 -2.670) 3.404 2.877 ( 2.666 -1.660 -0.258) 3.151 3.109 ( -0.844 -5.642 -2.413) 6.194 3.374 ( -0.275 -0.990 -1.566) 1.873 3.593 ( -2.830 -1.419 0.505) 3.206 5.361 ( -2.948 5.509 -1.864) 6.520 5.605 ( 8.540 -0.593 -0.264) 8.565 7.061 ( -5.533 5.657 -0.771) 7.951======================= Grid point 482 (171/231) =======================q-point: (-0.23 -0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.724 ( 0.000 -9.850 -0.534) 9.865 1.848 ( -0.000 -12.665 7.196) 14.567 2.172 ( -0.000 1.718 1.577) 2.332 2.505 ( -0.000 6.463 12.384) 13.969 2.734 ( 0.000 1.255 -4.590) 4.758 2.837 ( 0.000 -1.766 -0.422) 1.816 3.026 ( 0.000 -10.210 -4.134) 11.015 3.358 ( 0.000 -1.289 -0.540) 1.397 3.605 ( -0.000 -1.556 1.258) 2.001 5.484 ( 0.000 12.007 -1.375) 12.085 5.493 ( 0.000 -3.328 -0.426) 3.355 7.165 ( 0.000 6.592 -1.199) 6.701======================= Grid point 553 (172/231) =======================q-point: ( 0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.620 ( -0.000 0.000 17.228) 17.228 0.620 ( -0.000 0.000 17.228) 17.228 0.912 ( -0.000 0.000 27.418) 27.418 2.173 ( 0.000 -0.000 -3.730) 3.730 2.173 ( 0.000 -0.000 -3.730) 3.730 2.741 ( -0.000 0.000 2.103) 2.103 2.741 ( -0.000 0.000 2.103) 2.103 3.390 ( 0.000 -0.000 -16.267) 16.267 4.688 ( -0.000 0.000 5.544) 5.544 5.376 ( 0.000 -0.000 -0.267) 0.267 5.376 ( 0.000 -0.000 -0.267) 0.267 7.513 ( -0.000 0.000 0.227) 0.227======================= Grid point 554 (173/231) =======================q-point: ( 0.31 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.670 ( 3.526 2.035 15.028) 15.569 0.714 ( 0.450 0.260 19.266) 19.273 1.195 ( 14.631 8.447 11.837) 20.629 2.166 ( 0.410 0.237 -3.561) 3.592 2.242 ( 7.018 4.052 -1.370) 8.219 2.762 ( 0.622 0.359 1.752) 1.894 2.850 ( 7.857 4.536 -3.161) 9.608 3.282 ( -3.418 -1.973 -13.632) 14.191 4.191 ( -21.245 -12.266 12.305) 27.444 5.378 ( -0.108 -0.062 -0.247) 0.277 6.093 ( 33.050 19.081 -12.134) 40.045 7.373 ( -11.329 -6.541 -1.705) 13.192======================= Grid point 555 (174/231) =======================q-point: ( 0.38 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.803 ( 3.338 1.927 11.038) 11.692 0.861 ( 9.266 5.350 10.037) 14.670 1.555 ( 15.943 9.205 -2.453) 18.572 2.168 ( 0.830 0.479 -3.270) 3.408 2.443 ( 9.609 5.548 3.499) 11.634 2.779 ( 0.498 0.288 1.007) 1.160 3.008 ( 7.362 4.250 -6.545) 10.728 3.206 ( 0.538 0.311 -7.761) 7.785 3.872 ( -12.336 -7.122 7.002) 15.872 5.375 ( 0.161 0.093 -0.255) 0.316 6.531 ( 7.752 4.476 1.851) 9.141 7.075 ( -10.999 -6.350 -10.538) 16.503======================= Grid point 556 (175/231) =======================q-point: ( 0.46 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.964 ( 9.860 5.693 0.032) 11.386 1.128 ( 11.831 6.830 5.559) 14.749 1.883 ( 14.743 8.512 -6.859) 18.354 2.179 ( 1.001 0.578 -2.853) 3.079 2.659 ( 8.020 4.631 5.337) 10.689 2.793 ( 0.672 0.388 0.448) 0.896 3.129 ( 6.124 3.535 -7.813) 10.537 3.248 ( 3.721 2.149 -1.867) 4.685 3.650 ( -9.405 -5.430 3.416) 11.385 5.390 ( 1.301 0.751 -0.189) 1.514 6.412 ( -17.227 -9.946 8.778) 21.742 6.941 ( 1.362 0.786 -12.401) 12.501======================= Grid point 557 (176/231) =======================q-point: ( 0.54 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.241 ( 15.492 8.944 -6.203) 18.934 1.407 ( 11.645 6.723 2.234) 13.631 2.151 ( 11.055 6.382 -6.334) 14.250 2.189 ( 0.616 0.356 -2.201) 2.313 2.814 ( 1.036 0.598 0.298) 1.232 2.826 ( 5.268 3.041 4.862) 7.787 3.249 ( 6.933 4.002 -6.919) 10.580 3.311 ( 1.672 0.965 1.107) 2.225 3.480 ( -6.498 -3.752 1.511) 7.654 5.433 ( 2.476 1.430 0.055) 2.860 5.999 ( -19.903 -11.491 3.621) 23.266 6.938 ( 0.308 0.178 -4.175) 4.190======================= Grid point 558 (177/231) =======================q-point: ( 0.62 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.579 ( 16.528 9.543 -10.315) 21.695 1.648 ( 9.394 5.424 -0.081) 10.848 2.187 ( -0.372 -0.215 -1.299) 1.368 2.321 ( 6.083 3.512 -5.287) 8.791 2.839 ( 1.063 0.614 0.412) 1.294 2.919 ( 1.368 0.790 3.749) 4.068 3.286 ( -1.983 -1.145 -5.758) 6.197 3.374 ( -2.725 -1.573 1.132) 3.344 3.417 ( 6.620 3.822 2.691) 8.104 5.492 ( 2.549 1.471 0.423) 2.973 5.604 ( -15.426 -8.906 1.951) 17.919 6.934 ( 0.267 0.154 0.066) 0.315======================= Grid point 559 (178/231) =======================q-point: ( 0.69 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.812 ( 5.255 3.034 -1.523) 6.256 1.872 ( 12.813 7.398 -13.898) 20.299 2.165 ( -1.187 -0.685 -0.350) 1.415 2.400 ( 2.840 1.640 -4.397) 5.486 2.859 ( 0.446 0.257 0.553) 0.755 2.881 ( -5.746 -3.317 0.597) 6.661 3.201 ( -2.589 -1.495 -2.741) 4.056 3.359 ( -0.001 -0.001 2.594) 2.594 3.560 ( 4.672 2.697 2.644) 6.007 5.360 ( -6.712 -3.875 2.024) 8.010 5.537 ( 1.074 0.620 0.705) 1.427 6.962 ( 2.129 1.229 2.029) 3.187======================= Grid point 560 (179/231) =======================q-point: (-0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.848 ( -1.976 -1.141 -1.364) 2.658 2.006 ( 1.823 1.052 -13.505) 13.668 2.150 ( 0.363 0.210 -0.382) 0.567 2.433 ( 2.531 1.461 -6.176) 6.833 2.746 ( -3.879 -2.239 0.182) 4.483 2.860 ( -0.601 -0.347 0.563) 0.893 3.147 ( -3.259 -1.882 1.673) 4.119 3.368 ( -0.296 -0.171 2.650) 2.672 3.624 ( 0.478 0.276 0.661) 0.861 5.325 ( 2.862 1.652 1.957) 3.841 5.538 ( -1.202 -0.694 0.712) 1.560 7.043 ( 4.394 2.537 2.347) 5.590======================= Grid point 567 (180/231) =======================q-point: ( 0.31 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( -0.000 3.059 16.456) 16.738 0.863 ( -0.000 9.109 11.752) 14.869 1.227 ( -0.000 13.550 13.921) 19.427 2.145 ( 0.000 -0.054 -4.011) 4.011 2.234 ( -0.000 7.850 -0.824) 7.893 2.746 ( -0.000 -0.229 1.933) 1.947 2.862 ( 0.000 8.757 -1.786) 8.937 3.223 ( 0.000 -4.796 -14.237) 15.023 4.236 ( -0.000 -24.411 10.453) 26.555 5.361 ( 0.000 -0.811 -0.150) 0.825 6.039 ( 0.000 34.831 -9.094) 35.999 7.394 ( 0.000 -9.859 -2.370) 10.140======================= Grid point 568 (181/231) =======================q-point: ( 0.38 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( 2.121 6.158 11.261) 13.009 0.978 ( -1.503 11.613 11.325) 16.290 1.455 ( 7.052 14.048 -0.881) 15.743 2.158 ( 1.675 1.439 -3.659) 4.274 2.372 ( 6.177 8.194 3.805) 10.944 2.765 ( 1.293 -0.207 1.197) 1.774 2.963 ( 2.855 7.808 -3.861) 9.166 3.143 ( 1.354 -2.753 -10.322) 10.768 3.982 ( -8.660 -13.906 6.839) 17.752 5.363 ( 0.786 -0.616 -0.136) 1.008 6.400 ( 11.946 11.764 -1.801) 16.863 7.186 ( -10.707 -8.006 -7.149) 15.161======================= Grid point 569 (182/231) =======================q-point: ( 0.46 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.944 ( 2.486 7.861 3.774) 9.067 1.154 ( 2.875 16.080 7.571) 18.004 1.720 ( 11.763 11.147 -7.200) 17.733 2.186 ( 0.112 3.438 -3.222) 4.713 2.586 ( 8.151 5.853 5.962) 11.672 2.788 ( 0.992 0.515 0.371) 1.178 3.060 ( 3.667 4.899 -6.424) 8.872 3.168 ( 5.256 0.387 -3.751) 6.469 3.746 ( -8.460 -8.948 3.369) 12.766 5.376 ( 1.070 0.525 -0.127) 1.199 6.525 ( -2.686 -10.837 9.902) 14.924 6.937 ( -6.603 1.841 -14.478) 16.019======================= Grid point 570 (183/231) =======================q-point: ( 0.54 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.120 ( 7.960 10.498 -1.547) 13.265 1.410 ( 5.041 17.827 3.780) 18.907 1.998 ( 12.428 7.889 -6.089) 15.930 2.206 ( -0.786 3.862 -2.626) 4.736 2.766 ( 5.242 2.559 3.921) 7.029 2.822 ( 1.959 2.729 1.096) 3.533 3.158 ( 5.642 4.167 -5.911) 9.172 3.250 ( 4.772 -0.928 -0.875) 4.939 3.553 ( -6.869 -6.046 1.498) 9.273 5.411 ( 1.844 1.639 0.081) 2.469 6.224 ( -17.371 -12.676 4.316) 21.933 6.896 ( 1.327 -0.321 -5.893) 6.049======================= Grid point 571 (184/231) =======================q-point: ( 0.62 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( 12.149 10.036 -4.484) 16.384 1.670 ( 4.045 17.961 0.620) 18.421 2.204 ( 2.236 2.689 -3.024) 4.623 2.232 ( 4.879 5.706 -3.480) 8.275 2.827 ( 1.332 0.854 0.567) 1.681 2.917 ( 2.765 2.976 3.309) 5.239 3.249 ( 1.963 0.410 -7.848) 8.100 3.324 ( 7.360 -0.484 3.177) 8.031 3.416 ( -4.203 -3.527 1.128) 5.602 5.458 ( 1.717 0.247 0.634) 1.847 5.834 ( -17.650 -5.761 0.847) 18.586 6.894 ( 2.088 -3.453 -0.351) 4.051======================= Grid point 572 (185/231) =======================q-point: ( 0.69 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.654 ( 11.619 7.137 -6.937) 15.299 1.881 ( 1.355 16.200 -2.291) 16.418 2.202 ( -1.982 2.349 -1.227) 3.310 2.352 ( 3.797 3.293 -3.995) 6.421 2.845 ( 0.063 -0.784 0.437) 0.899 2.951 ( -2.593 0.710 1.110) 2.909 3.200 ( -1.387 -2.571 -5.328) 6.076 3.362 ( -0.278 -0.879 1.566) 1.817 3.478 ( 8.049 -0.164 3.828) 8.915 5.410 ( -4.532 -7.073 1.519) 8.536 5.627 ( -6.900 7.007 0.043) 9.834 6.908 ( 3.639 -3.629 1.853) 5.463======================= Grid point 573 (186/231) =======================q-point: (-0.23 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.839 ( 6.628 3.928 -8.339) 11.353 1.979 ( -4.197 8.695 -3.504) 10.271 2.200 ( -1.302 5.126 -1.790) 5.584 2.400 ( 1.169 1.197 -3.917) 4.260 2.775 ( -4.027 -5.028 -0.795) 6.491 2.903 ( -2.988 2.324 -0.114) 3.787 3.163 ( -0.526 -1.421 -0.493) 1.593 3.371 ( 0.671 -0.470 2.141) 2.293 3.585 ( 4.128 -2.059 2.598) 5.294 5.310 ( -0.563 -2.521 1.840) 3.172 5.619 ( -4.351 6.924 0.326) 8.185 6.964 ( 5.861 -2.679 2.064) 6.767======================= Grid point 581 (187/231) =======================q-point: ( 0.38 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( -0.000 9.091 8.073) 12.158 1.110 ( -0.000 10.295 5.123) 11.499 1.572 ( 0.000 17.956 -3.184) 18.236 2.120 ( 0.000 0.182 -3.266) 3.271 2.442 ( -0.000 11.108 5.631) 12.454 2.759 ( -0.000 0.415 1.456) 1.514 3.006 ( 0.000 6.601 -3.857) 7.645 3.069 ( 0.000 -0.940 -8.048) 8.102 3.928 ( -0.000 -14.696 4.675) 15.422 5.352 ( -0.000 0.088 0.170) 0.192 6.396 ( -0.000 4.362 3.544) 5.620 7.177 ( 0.000 -5.780 -10.637) 12.105======================= Grid point 582 (188/231) =======================q-point: ( 0.46 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( -0.054 9.645 1.693) 9.793 1.269 ( 4.536 12.497 3.940) 13.866 1.717 ( 0.850 16.068 -7.748) 17.858 2.167 ( 4.456 1.794 -3.211) 5.778 2.590 ( 2.465 9.991 7.305) 12.620 2.777 ( 0.874 0.776 0.592) 1.311 3.029 ( 2.348 1.057 -5.621) 6.183 3.110 ( 2.092 5.382 -1.981) 6.105 3.769 ( -4.602 -11.280 2.192) 12.378 5.366 ( 0.911 1.051 0.201) 1.405 6.424 ( 2.983 -11.997 9.138) 15.373 7.039 ( -7.250 0.950 -13.609) 15.449======================= Grid point 583 (189/231) =======================q-point: ( 0.54 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.138 ( 2.829 11.156 -1.903) 11.665 1.524 ( 6.613 17.110 3.535) 18.681 1.891 ( 6.854 11.439 -5.908) 14.585 2.237 ( 1.754 3.597 -3.057) 5.036 2.746 ( 3.127 6.556 5.014) 8.825 2.810 ( 1.985 1.807 -0.183) 2.691 3.091 ( 4.770 1.684 -2.210) 5.520 3.184 ( 2.122 2.846 -1.666) 3.922 3.593 ( -5.436 -7.876 0.554) 9.586 5.403 ( 1.452 2.136 0.252) 2.595 6.290 ( -4.835 -17.511 6.942) 19.448 6.905 ( -5.257 1.847 -9.344) 10.879======================= Grid point 584 (190/231) =======================q-point: ( 0.62 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( 6.973 12.133 -1.977) 14.134 1.811 ( 4.115 20.232 2.359) 20.781 2.102 ( 9.055 6.317 -3.480) 11.576 2.279 ( -0.415 5.196 -2.047) 5.600 2.825 ( 0.836 2.806 0.859) 3.051 2.896 ( 4.061 2.904 1.403) 5.185 3.196 ( 6.797 -1.501 2.403) 7.364 3.212 ( 0.504 1.645 -4.931) 5.222 3.450 ( -4.281 -4.849 0.069) 6.469 5.445 ( 0.880 0.783 0.611) 1.327 6.026 ( -11.129 -8.818 1.535) 14.282 6.829 ( -0.587 -3.584 -2.508) 4.414======================= Grid point 585 (191/231) =======================q-point: ( 0.69 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.565 ( 8.014 10.836 -2.766) 13.758 2.049 ( 0.669 19.467 0.577) 19.487 2.235 ( 1.774 2.164 -0.943) 2.953 2.335 ( 1.443 6.946 -2.836) 7.640 2.851 ( -0.739 1.113 0.143) 1.343 2.976 ( 1.718 1.510 0.626) 2.372 3.173 ( -0.798 -2.848 -4.103) 5.058 3.329 ( 8.650 -1.800 2.381) 9.150 3.367 ( -1.482 -2.044 0.763) 2.637 5.410 ( -2.899 -5.805 1.040) 6.571 5.837 ( -8.734 5.991 -0.713) 10.615 6.798 ( 3.208 -6.674 1.056) 7.480======================= Grid point 586 (192/231) =======================q-point: ( 0.77 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.762 ( 5.727 7.890 -4.980) 10.947 2.199 ( -6.366 15.394 1.573) 16.733 2.249 ( 0.549 4.265 -1.516) 4.560 2.394 ( 0.329 3.256 -3.336) 4.673 2.793 ( -4.320 -3.857 -1.847) 6.079 2.975 ( -2.496 2.211 -1.064) 3.500 3.145 ( 0.630 -1.074 -0.968) 1.578 3.355 ( 0.991 -1.200 1.885) 2.444 3.458 ( 8.249 -3.972 2.370) 9.457 5.300 ( -2.117 -5.384 1.156) 5.899 5.806 ( -6.759 11.436 -0.570) 13.296 6.817 ( 6.439 -7.088 1.771) 9.738======================= Grid point 595 (193/231) =======================q-point: ( 0.46 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.119 ( 0.000 9.466 -2.761) 9.860 1.325 ( -0.000 10.305 -0.496) 10.317 1.861 ( 0.000 16.116 -8.813) 18.368 2.113 ( 0.000 0.811 -1.260) 1.499 2.710 ( -0.000 11.499 6.889) 13.405 2.782 ( -0.000 1.184 0.851) 1.458 2.999 ( 0.000 1.226 -2.731) 2.994 3.157 ( -0.000 6.807 -0.465) 6.823 3.702 ( 0.000 -10.740 0.604) 10.757 5.373 ( -0.000 2.006 0.355) 2.038 6.289 ( -0.000 -17.503 9.173) 19.761 7.069 ( 0.000 1.833 -12.724) 12.856======================= Grid point 596 (194/231) =======================q-point: ( 0.54 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.200 ( 1.137 10.161 -5.399) 11.562 1.506 ( 9.609 11.160 -0.824) 14.750 1.963 ( -0.618 13.479 -4.334) 14.172 2.179 ( 5.474 1.344 -2.228) 6.061 2.802 ( 0.579 1.569 0.087) 1.675 2.830 ( -0.491 9.715 3.875) 10.470 3.036 ( 2.743 1.628 1.346) 3.462 3.217 ( -0.559 6.080 -0.052) 6.106 3.584 ( -2.730 -8.205 -0.685) 8.675 5.407 ( 0.959 2.876 0.297) 3.047 6.145 ( 1.254 -20.310 7.096) 21.551 6.996 ( -5.674 1.625 -9.729) 11.379======================= Grid point 597 (195/231) =======================q-point: ( 0.62 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.341 ( 4.944 11.693 -3.112) 13.071 1.831 ( 14.000 13.062 0.695) 19.160 2.083 ( 1.702 10.704 -1.342) 10.921 2.273 ( 4.802 1.992 -2.053) 5.590 2.837 ( 1.800 1.861 -0.462) 2.630 2.902 ( -0.808 5.823 1.236) 6.008 3.109 ( 3.432 -0.658 4.541) 5.730 3.245 ( -2.051 5.099 -2.175) 5.911 3.464 ( -3.287 -5.086 -1.247) 6.182 5.447 ( 0.295 1.434 0.364) 1.509 6.001 ( 0.715 -14.843 3.541) 15.276 6.864 ( -6.921 -0.649 -5.397) 8.800======================= Grid point 598 (196/231) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.549 ( 6.644 11.497 -1.113) 13.326 2.173 ( 9.461 13.348 1.750) 16.454 2.193 ( 1.822 6.080 -1.115) 6.445 2.373 ( 3.433 5.541 -1.215) 6.630 2.895 ( 1.468 3.569 -0.041) 3.859 2.928 ( 0.869 -0.119 0.543) 1.032 3.141 ( 0.735 -3.280 2.349) 4.101 3.250 ( -0.415 2.633 -2.249) 3.488 3.375 ( -2.056 -2.615 -0.511) 3.365 5.409 ( -3.088 -5.193 0.475) 6.060 5.949 ( 0.996 0.497 0.523) 1.230 6.735 ( -3.747 -4.475 -1.322) 5.984======================= Grid point 599 (197/231) =======================q-point: ( 0.77 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.752 ( 5.172 9.746 -1.248) 11.104 2.257 ( 1.558 2.667 -0.559) 3.139 2.389 ( 2.706 9.790 1.184) 10.226 2.452 ( -2.326 7.515 -0.363) 7.875 2.858 ( -6.751 0.671 -2.340) 7.176 2.992 ( 3.341 1.295 -0.718) 3.655 3.122 ( 0.480 -0.741 -0.583) 1.058 3.270 ( 4.959 -5.590 2.608) 7.915 3.353 ( 0.776 -0.066 -0.147) 0.793 5.288 ( -3.193 -6.417 0.383) 7.178 6.011 ( -2.309 11.424 -0.686) 11.675 6.656 ( 2.374 -8.703 0.986) 9.074======================= Grid point 609 (198/231) =======================q-point: ( 0.54 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( 0.000 9.769 -6.865) 11.940 1.504 ( 0.000 9.679 -2.865) 10.094 2.079 ( 0.000 10.894 -3.000) 11.299 2.133 ( -0.000 1.226 0.740) 1.432 2.815 ( -0.000 1.674 0.252) 1.693 2.928 ( -0.000 6.874 -0.036) 6.874 3.047 ( -0.000 2.695 4.760) 5.470 3.297 ( -0.000 7.701 1.527) 7.851 3.528 ( 0.000 -6.496 -1.820) 6.746 5.431 ( -0.000 3.550 0.166) 3.554 5.951 ( -0.000 -20.842 5.429) 21.537 7.026 ( 0.000 0.656 -8.130) 8.156======================= Grid point 610 (199/231) =======================q-point: ( 0.62 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.368 ( 3.267 11.080 -3.307) 12.015 1.698 ( 12.414 9.811 -1.561) 15.900 2.168 ( 0.452 8.903 0.860) 8.956 2.189 ( 4.393 0.573 -0.277) 4.438 2.834 ( 0.354 1.579 -0.178) 1.628 2.966 ( -0.401 2.768 -0.542) 2.848 3.098 ( 0.828 1.364 5.863) 6.076 3.350 ( -2.691 6.436 0.386) 6.986 3.460 ( -1.984 -2.224 -2.773) 4.071 5.465 ( -0.308 2.223 0.015) 2.245 5.806 ( 3.929 -16.942 3.149) 17.674 6.957 ( -5.480 0.082 -5.728) 7.927======================= Grid point 611 (200/231) =======================q-point: ( 0.69 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.549 ( 5.793 10.995 0.106) 12.429 2.050 ( 16.319 9.688 0.414) 18.982 2.238 ( 1.546 3.817 -1.209) 4.292 2.308 ( 6.232 3.299 2.145) 7.370 2.851 ( 1.004 -0.779 0.189) 1.285 2.975 ( -0.287 0.907 0.967) 1.356 3.127 ( -0.036 -0.402 4.060) 4.080 3.347 ( -3.842 5.294 -0.864) 6.598 3.389 ( -4.066 -0.296 -3.363) 5.285 5.417 ( -3.625 -5.226 -0.124) 6.361 5.826 ( 9.740 -4.329 1.397) 10.750 6.820 ( -8.406 -0.416 -3.136) 8.982======================= Grid point 623 (201/231) =======================q-point: ( 0.62 0.62 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.446 ( -0.000 12.177 1.245) 12.241 1.663 ( 0.000 8.374 -1.524) 8.512 2.159 ( -0.000 0.483 1.232) 1.323 2.244 ( -0.000 6.623 1.971) 6.910 2.846 ( 0.000 1.486 -0.223) 1.503 2.970 ( -0.000 -1.956 0.501) 2.020 3.127 ( -0.000 1.276 5.371) 5.520 3.391 ( 0.000 -1.007 -0.688) 1.220 3.504 ( 0.000 7.483 -3.284) 8.172 5.500 ( -0.000 3.371 -0.293) 3.383 5.608 ( 0.000 -16.158 1.434) 16.222 6.988 ( 0.000 0.323 -4.673) 4.684======================= Grid point 624 (202/231) =======================q-point: (-0.31 -0.38 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 2.127 11.549 4.582) 12.606 1.866 ( 13.799 7.752 0.793) 15.847 2.193 ( 3.102 -0.390 0.596) 3.183 2.315 ( 1.030 4.972 3.080) 5.939 2.848 ( -1.021 -0.741 0.051) 1.263 2.951 ( 1.570 -3.763 1.519) 4.352 3.149 ( -0.480 0.514 3.778) 3.843 3.375 ( -0.621 -0.175 -1.050) 1.233 3.523 ( -4.725 6.684 -4.275) 9.235 5.421 ( -3.748 -7.081 -0.638) 8.037 5.626 ( 9.017 -1.998 0.270) 9.240 6.935 ( -5.339 1.147 -3.191) 6.325======================= Grid point 637 (203/231) =======================q-point: (-0.31 -0.31 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.738 ( -0.000 12.486 11.760) 17.152 1.799 ( -0.000 5.340 1.046) 5.441 2.160 ( -0.000 -0.913 0.468) 1.026 2.360 ( -0.000 3.406 3.331) 4.764 2.864 ( 0.000 0.568 -0.507) 0.761 2.874 ( -0.000 -7.982 2.024) 8.235 3.169 ( -0.000 0.069 2.822) 2.822 3.379 ( 0.000 0.600 -1.390) 1.514 3.601 ( 0.000 4.332 -4.631) 6.341 5.377 ( 0.000 -7.276 -1.347) 7.400 5.544 ( 0.000 1.326 -0.681) 1.490 6.987 ( 0.000 2.406 -2.681) 3.602======================= Grid point 736 (204/231) =======================q-point: ( 0.31 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.780 ( -0.000 0.000 13.738) 13.738 0.780 ( -0.000 0.000 13.738) 13.738 1.177 ( -0.000 0.000 23.923) 23.923 2.134 ( 0.000 -0.000 -3.852) 3.852 2.134 ( 0.000 -0.000 -3.852) 3.852 2.762 ( -0.000 0.000 1.929) 1.929 2.762 ( -0.000 0.000 1.929) 1.929 3.220 ( 0.000 -0.000 -16.428) 16.428 4.739 ( -0.000 0.000 4.380) 4.380 5.373 ( 0.000 -0.000 -0.246) 0.246 5.373 ( 0.000 -0.000 -0.246) 0.246 7.515 ( -0.000 0.000 0.221) 0.221======================= Grid point 737 (205/231) =======================q-point: ( 0.38 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( 2.367 1.367 13.001) 13.285 0.906 ( 1.587 0.916 17.468) 17.563 1.287 ( 5.341 3.083 5.852) 8.501 2.129 ( 0.545 0.314 -3.535) 3.591 2.240 ( 9.523 5.498 1.022) 11.043 2.778 ( 0.347 0.200 1.268) 1.330 2.832 ( 5.417 3.127 -0.646) 6.288 3.139 ( -1.277 -0.737 -13.817) 13.896 4.292 ( -21.690 -12.523 7.562) 26.162 5.374 ( -0.120 -0.069 -0.387) 0.411 5.998 ( 32.953 19.025 -6.820) 38.657 7.361 ( -12.945 -7.474 -0.673) 14.962======================= Grid point 738 (206/231) =======================q-point: ( 0.46 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.933 ( -2.267 -1.309 13.428) 13.680 0.966 ( 7.281 4.203 9.984) 13.052 1.505 ( 13.967 8.064 -6.725) 17.474 2.134 ( 0.981 0.566 -3.191) 3.386 2.490 ( 10.542 6.086 5.358) 13.300 2.786 ( 0.257 0.148 0.483) 0.567 2.953 ( 5.526 3.190 -4.229) 7.655 3.123 ( 3.794 2.190 -8.055) 9.169 3.931 ( -13.760 -7.944 4.465) 16.504 5.372 ( 0.193 0.111 -0.478) 0.527 6.541 ( 16.339 9.433 -0.090) 18.867 6.992 ( -17.737 -10.241 -5.360) 21.171======================= Grid point 739 (207/231) =======================q-point: ( 0.54 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.986 ( 5.443 3.142 3.873) 7.382 1.190 ( 9.972 5.757 6.389) 13.169 1.815 ( 14.912 8.609 -5.695) 18.136 2.149 ( 1.225 0.707 -2.782) 3.121 2.715 ( 7.855 4.535 5.276) 10.492 2.796 ( 0.610 0.352 0.084) 0.710 3.056 ( 5.920 3.418 -6.270) 9.276 3.221 ( 5.454 3.149 -3.103) 7.021 3.679 ( -10.137 -5.852 2.214) 11.912 5.387 ( 1.419 0.819 -0.378) 1.681 6.485 ( -20.861 -12.044 4.063) 24.429 6.841 ( 6.314 3.646 -5.904) 9.382======================= Grid point 740 (208/231) =======================q-point: ( 0.62 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.199 ( 12.566 7.255 -1.794) 14.621 1.435 ( 10.176 5.875 3.244) 12.190 2.096 ( 11.224 6.480 -4.164) 13.613 2.166 ( 0.963 0.556 -2.200) 2.465 2.816 ( 1.111 0.641 0.128) 1.289 2.874 ( 4.928 2.845 4.374) 7.177 3.173 ( 5.727 3.307 -7.341) 9.881 3.320 ( 4.290 2.477 0.086) 4.955 3.495 ( -6.794 -3.923 1.454) 7.979 5.433 ( 2.670 1.541 -0.033) 3.083 6.018 ( -20.387 -11.770 -0.059) 23.541 6.920 ( 1.757 1.015 0.835) 2.194======================= Grid point 741 (209/231) =======================q-point: ( 0.69 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.489 ( 13.866 8.005 -6.779) 17.386 1.651 ( 8.317 4.802 0.792) 9.637 2.173 ( 0.086 0.049 -1.402) 1.405 2.274 ( 6.128 3.538 -3.847) 8.055 2.843 ( 1.162 0.671 0.353) 1.387 2.954 ( 0.428 0.247 2.910) 2.951 3.203 ( -0.468 -0.270 -8.674) 8.690 3.383 ( -1.724 -0.995 0.809) 2.149 3.463 ( 5.954 3.437 4.703) 8.330 5.497 ( 2.730 1.576 0.405) 3.179 5.615 ( -15.012 -8.667 0.161) 17.335 6.949 ( 0.725 0.419 2.755) 2.879======================= Grid point 750 (210/231) =======================q-point: ( 0.38 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.870 ( -0.000 2.140 16.053) 16.195 0.963 ( -0.000 7.022 7.441) 10.231 1.335 ( -0.000 4.725 6.765) 8.251 2.106 ( 0.000 0.021 -3.290) 3.290 2.238 ( -0.000 10.861 1.758) 11.003 2.765 ( -0.000 -0.354 1.726) 1.762 2.852 ( -0.000 6.921 -0.366) 6.931 3.079 ( 0.000 -2.842 -13.232) 13.534 4.319 ( -0.000 -24.805 6.049) 25.532 5.360 ( 0.000 -0.707 0.064) 0.710 5.969 ( 0.000 35.595 -4.823) 35.920 7.375 ( 0.000 -12.754 -1.394) 12.830======================= Grid point 751 (211/231) =======================q-point: ( 0.46 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.943 ( 0.412 1.923 12.154) 12.312 1.083 ( 0.612 7.327 9.083) 11.686 1.413 ( 3.558 11.344 -6.896) 13.744 2.124 ( 1.706 1.520 -2.869) 3.668 2.423 ( 6.863 9.876 5.626) 13.277 2.776 ( 0.758 -0.336 0.833) 1.175 2.934 ( 1.513 6.362 -1.871) 6.802 3.041 ( 3.221 0.241 -9.145) 9.699 4.036 ( -9.250 -15.347 3.904) 18.339 5.362 ( 0.570 -0.416 -0.100) 0.713 6.387 ( 13.854 18.160 -0.889) 22.859 7.127 ( -11.834 -13.493 -4.298) 18.455======================= Grid point 752 (212/231) =======================q-point: ( 0.54 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.991 ( 0.731 3.188 4.870) 5.867 1.227 ( 2.269 14.030 6.379) 15.578 1.650 ( 12.489 11.051 -5.840) 17.669 2.157 ( 0.247 3.474 -2.434) 4.249 2.646 ( 7.586 6.022 5.205) 10.996 2.789 ( 0.868 0.342 -0.141) 0.944 3.003 ( 2.935 4.635 -4.593) 7.155 3.131 ( 6.283 2.776 -3.320) 7.629 3.773 ( -8.850 -9.900 1.852) 13.408 5.374 ( 0.973 0.778 -0.247) 1.270 6.635 ( -2.710 -11.559 11.204) 16.324 6.792 ( -5.454 3.262 -13.550) 14.966======================= Grid point 753 (213/231) =======================q-point: ( 0.62 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.120 ( 6.573 8.620 1.497) 10.943 1.451 ( 3.944 16.439 3.975) 17.366 1.949 ( 12.888 8.115 -3.167) 15.556 2.182 ( -0.666 4.061 -1.895) 4.531 2.794 ( 2.606 1.033 1.415) 3.140 2.839 ( 4.527 3.600 1.987) 6.116 3.101 ( 4.623 4.910 -5.000) 8.395 3.239 ( 5.730 0.255 -1.416) 5.907 3.566 ( -6.878 -6.608 1.080) 9.599 5.411 ( 1.907 1.949 -0.088) 2.729 6.244 ( -19.387 -12.488 -0.718) 23.072 6.868 ( 4.343 -0.417 0.666) 4.413======================= Grid point 754 (214/231) =======================q-point: ( 0.69 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.356 ( 9.816 9.682 -0.993) 13.823 1.681 ( 2.787 16.893 1.493) 17.187 2.179 ( 6.165 3.801 -1.717) 7.444 2.203 ( 0.790 5.029 -2.284) 5.579 2.831 ( 1.230 0.955 0.311) 1.588 2.949 ( 2.956 2.012 2.622) 4.434 3.168 ( 1.142 1.135 -7.580) 7.750 3.347 ( 7.372 0.088 1.100) 7.454 3.434 ( -2.732 -3.413 2.209) 4.898 5.463 ( 1.922 0.705 0.332) 2.074 5.830 ( -17.545 -5.788 -1.486) 18.535 6.909 ( 2.976 -3.803 3.201) 5.794======================= Grid point 764 (215/231) =======================q-point: ( 0.46 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.010 ( -0.000 1.994 9.465) 9.673 1.141 ( -0.000 8.508 0.625) 8.531 1.511 ( 0.000 15.103 -7.945) 17.065 2.094 ( 0.000 0.577 -1.560) 1.664 2.508 ( -0.000 12.410 6.378) 13.953 2.773 ( -0.000 0.183 1.236) 1.250 2.960 ( 0.000 1.103 -5.266) 5.380 3.012 ( 0.000 7.150 -2.565) 7.596 3.964 ( -0.000 -16.140 2.256) 16.297 5.355 ( -0.000 0.152 0.420) 0.446 6.439 ( -0.000 11.403 4.619) 12.303 7.077 ( 0.000 -11.771 -8.761) 14.673======================= Grid point 765 (216/231) =======================q-point: ( 0.54 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( -0.687 4.177 0.898) 4.328 1.292 ( 6.702 10.350 0.503) 12.341 1.644 ( 1.538 16.541 -5.614) 17.535 2.143 ( 3.875 1.776 -1.426) 4.495 2.658 ( 2.031 9.906 5.085) 11.319 2.781 ( 0.269 0.559 0.297) 0.688 2.983 ( 2.692 2.841 -3.175) 5.040 3.098 ( 1.709 6.676 -0.359) 6.901 3.784 ( -4.689 -12.371 0.768) 13.252 5.368 ( 0.744 1.153 0.275) 1.399 6.528 ( 3.550 -11.344 11.087) 16.255 6.899 ( -7.300 0.918 -13.494) 15.369======================= Grid point 766 (217/231) =======================q-point: ( 0.62 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( 3.857 8.997 -0.690) 9.813 1.550 ( 7.836 15.687 1.402) 17.591 1.848 ( 7.205 12.318 -2.208) 14.441 2.215 ( 1.970 3.420 -1.144) 4.109 2.787 ( 1.723 5.189 2.817) 6.151 2.805 ( 2.558 2.220 -0.891) 3.502 3.072 ( 3.982 4.765 -1.135) 6.313 3.173 ( 1.765 2.524 -0.454) 3.113 3.597 ( -5.277 -8.640 0.151) 10.125 5.404 ( 1.415 2.314 0.083) 2.713 6.347 ( -8.208 -18.431 3.295) 20.444 6.831 ( -1.228 2.738 -4.134) 5.108======================= Grid point 767 (218/231) =======================q-point: ( 0.69 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 7.099 11.254 0.547) 13.317 1.829 ( 3.768 19.687 1.026) 20.070 2.080 ( 9.182 6.814 -0.847) 11.465 2.265 ( -0.461 5.159 -0.418) 5.196 2.832 ( 0.637 2.528 0.518) 2.658 2.906 ( 4.669 2.243 0.414) 5.197 3.158 ( -0.323 3.410 -4.894) 5.974 3.223 ( 5.987 -1.184 2.216) 6.493 3.454 ( -3.676 -5.329 0.643) 6.506 5.448 ( 1.045 1.022 0.132) 1.467 6.028 ( -12.723 -8.276 -1.321) 15.235 6.825 ( 1.751 -4.551 1.815) 5.203======================= Grid point 778 (219/231) =======================q-point: ( 0.54 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( 0.000 5.054 -4.102) 6.509 1.303 ( 0.000 9.647 -3.613) 10.302 1.790 ( 0.000 17.006 -4.386) 17.562 2.110 ( -0.000 1.304 0.606) 1.437 2.762 ( -0.000 10.027 2.586) 10.355 2.790 ( -0.000 0.927 0.634) 1.123 2.983 ( -0.000 4.206 0.012) 4.206 3.163 ( -0.000 7.418 1.621) 7.593 3.704 ( 0.000 -11.685 -0.313) 11.689 5.377 ( -0.000 1.922 0.471) 1.979 6.387 ( -0.000 -19.737 9.647) 21.968 6.941 ( 0.000 4.334 -11.672) 12.451======================= Grid point 779 (220/231) =======================q-point: ( 0.62 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.149 ( 2.583 9.158 -4.121) 10.369 1.487 ( 11.089 10.901 -2.803) 15.801 1.936 ( 0.305 14.955 -0.708) 14.975 2.170 ( 4.432 1.411 0.295) 4.660 2.801 ( 0.134 1.628 -0.280) 1.657 2.851 ( -0.167 7.536 0.146) 7.539 3.058 ( 2.618 4.732 3.106) 6.236 3.224 ( -1.607 5.976 1.231) 6.309 3.576 ( -2.587 -9.015 -0.857) 9.418 5.410 ( 0.898 2.791 0.217) 2.940 6.211 ( 0.335 -22.289 5.337) 22.921 6.908 ( -4.412 3.409 -6.764) 8.766======================= Grid point 792 (221/231) =======================q-point: (-0.38 -0.38 -0.69)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.207 ( 0.000 11.357 -3.171) 11.792 1.471 ( 0.000 10.365 -3.516) 10.946 2.069 ( -0.000 12.474 0.991) 12.513 2.146 ( -0.000 1.327 1.726) 2.177 2.816 ( -0.000 1.453 0.066) 1.454 2.912 ( 0.000 5.772 -2.808) 6.419 3.103 ( -0.000 4.815 6.148) 7.809 3.313 ( -0.000 7.008 1.283) 7.124 3.511 ( 0.000 -7.456 -1.592) 7.624 5.432 ( -0.000 3.332 0.112) 3.334 5.998 ( -0.000 -22.644 3.540) 22.919 6.954 ( 0.000 1.996 -5.466) 5.819======================= Grid point 920 (222/231) =======================q-point: ( 0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.898 ( -0.000 0.000 9.037) 9.037 0.898 ( -0.000 0.000 9.037) 9.037 1.393 ( -0.000 0.000 17.528) 17.528 2.097 ( 0.000 -0.000 -3.012) 3.012 2.097 ( 0.000 -0.000 -3.012) 3.012 2.779 ( -0.000 0.000 1.344) 1.344 2.779 ( -0.000 0.000 1.344) 1.344 3.064 ( 0.000 -0.000 -13.180) 13.180 4.776 ( -0.000 0.000 2.746) 2.746 5.371 ( 0.000 -0.000 -0.172) 0.172 5.371 ( 0.000 -0.000 -0.172) 0.172 7.517 ( -0.000 0.000 0.161) 0.161======================= Grid point 921 (223/231) =======================q-point: ( 0.46 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.931 ( 2.327 1.344 9.239) 9.622 1.058 ( 7.287 4.207 11.209) 14.016 1.318 ( -6.446 -3.722 1.009) 7.512 2.096 ( 0.569 0.329 -2.650) 2.731 2.261 ( 12.192 7.039 2.627) 14.321 2.787 ( 0.069 0.040 0.523) 0.529 2.834 ( 4.185 2.416 0.847) 4.906 3.009 ( -0.084 -0.049 -10.776) 10.776 4.350 ( -21.706 -12.532 3.837) 25.355 5.370 ( -0.200 -0.115 -0.441) 0.498 5.947 ( 32.115 18.542 -3.185) 37.220 7.357 ( -13.557 -7.827 -0.110) 15.655======================= Grid point 922 (224/231) =======================q-point: ( 0.54 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( -6.624 -3.824 9.283) 12.028 1.059 ( 6.338 3.659 7.907) 10.774 1.436 ( 15.123 8.732 -5.186) 18.217 2.105 ( 1.002 0.579 -2.338) 2.609 2.541 ( 10.862 6.271 3.867) 13.125 2.788 ( 0.101 0.059 -0.144) 0.185 2.921 ( 3.331 1.923 -2.000) 4.335 3.049 ( 6.422 3.708 -5.899) 9.475 3.965 ( -14.474 -8.357 2.137) 16.849 5.366 ( 0.198 0.114 -0.592) 0.635 6.526 ( 19.652 11.346 -2.799) 22.864 6.968 ( -20.141 -11.628 0.697) 23.267======================= Grid point 923 (225/231) =======================q-point: ( 0.62 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.035 ( 3.110 1.796 5.243) 6.355 1.254 ( 8.722 5.036 5.739) 11.592 1.776 ( 15.289 8.827 -1.522) 17.720 2.124 ( 1.299 0.750 -2.058) 2.547 2.759 ( 7.798 4.502 2.790) 9.426 2.795 ( 0.655 0.378 -0.299) 0.814 3.003 ( 5.224 3.016 -3.859) 7.161 3.188 ( 6.440 3.718 -3.107) 8.060 3.696 ( -10.383 -5.994 1.204) 12.049 5.382 ( 1.550 0.895 -0.480) 1.853 6.473 ( -20.716 -11.961 -6.038) 24.672 6.843 ( 7.032 4.060 6.186) 10.208======================= Grid point 934 (226/231) =======================q-point: ( 0.46 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( -0.000 5.132 1.897) 5.472 1.020 ( -0.000 5.838 12.449) 13.750 1.364 ( 0.000 -5.607 -0.891) 5.677 2.081 ( 0.000 0.236 -1.476) 1.495 2.265 ( -0.000 14.076 2.726) 14.338 2.780 ( -0.000 -0.336 1.147) 1.195 2.853 ( -0.000 6.271 0.274) 6.277 2.964 ( 0.000 -1.905 -8.270) 8.486 4.363 ( 0.000 -24.914 2.510) 25.040 5.362 ( -0.000 -0.552 0.262) 0.611 5.936 ( -0.000 35.864 -1.892) 35.913 7.364 ( 0.000 -14.572 -0.785) 14.593======================= Grid point 935 (227/231) =======================q-point: ( 0.54 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.043 ( -0.332 1.170 5.791) 5.918 1.167 ( 1.322 -0.269 6.960) 7.090 1.329 ( 4.240 12.689 -7.779) 15.475 2.103 ( 1.372 1.757 -1.112) 2.491 2.472 ( 6.734 10.935 3.002) 13.188 2.782 ( 0.130 -0.349 0.268) 0.460 2.924 ( 0.029 3.249 -0.094) 3.251 2.967 ( 4.796 4.483 -4.472) 7.943 4.063 ( -9.414 -16.077 1.260) 18.673 5.361 ( 0.199 -0.162 -0.037) 0.259 6.381 ( 13.961 22.166 -0.246) 26.197 7.098 ( -11.447 -17.385 -1.436) 20.864======================= Grid point 936 (228/231) =======================q-point: ( 0.62 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.032 ( 0.872 0.415 2.585) 2.759 1.278 ( 3.253 12.299 3.253) 13.131 1.615 ( 13.576 10.967 -0.378) 17.456 2.139 ( 0.036 3.767 -0.763) 3.844 2.681 ( 7.319 6.222 0.918) 9.650 2.785 ( 0.665 0.184 -0.479) 0.840 2.971 ( 2.218 4.394 -1.186) 5.063 3.104 ( 6.000 4.346 -1.673) 7.595 3.785 ( -8.823 -10.338 0.522) 13.601 5.371 ( 0.814 1.026 -0.297) 1.343 6.649 ( -13.285 -4.230 -12.093) 18.456 6.765 ( 5.849 -3.917 12.160) 14.050======================= Grid point 948 (229/231) =======================q-point: ( 0.54 0.54 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( -0.000 -5.946 3.825) 7.070 1.122 ( 0.000 7.412 -4.122) 8.481 1.434 ( 0.000 17.069 -5.230) 17.853 2.089 ( -0.000 0.959 0.614) 1.139 2.554 ( -0.000 12.701 1.847) 12.835 2.784 ( -0.000 0.076 0.759) 0.763 2.919 ( 0.000 1.587 -1.991) 2.547 3.009 ( -0.000 8.725 1.781) 8.905 3.975 ( 0.000 -16.794 0.040) 16.794 5.360 ( -0.000 0.203 0.572) 0.607 6.487 ( -0.000 18.559 4.520) 19.102 7.002 ( 0.000 -18.736 -5.604) 19.556======================= Grid point 1105 (230/231) =======================q-point: ( 0.46 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.961 ( -0.000 0.000 3.184) 3.184 0.961 ( -0.000 0.000 3.184) 3.184 1.522 ( -0.000 0.000 6.741) 6.741 2.075 ( 0.000 -0.000 -1.161) 1.161 2.075 ( 0.000 -0.000 -1.161) 1.161 2.788 ( -0.000 0.000 0.481) 0.481 2.788 ( -0.000 0.000 0.481) 0.481 2.965 ( 0.000 -0.000 -5.313) 5.313 4.795 ( -0.000 0.000 0.930) 0.930 5.370 ( 0.000 -0.000 -0.061) 0.061 5.370 ( 0.000 -0.000 -0.061) 0.061 7.518 ( -0.000 0.000 0.059) 0.059======================= Grid point 1106 (231/231) =======================q-point: ( 0.54 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.000 ( 3.106 1.793 4.041) 5.403 1.106 ( 10.957 6.326 -2.814) 12.961 1.335 ( -12.595 -7.272 3.177) 14.886 2.078 ( 0.436 0.252 -0.820) 0.963 2.279 ( 13.354 7.710 0.353) 15.424 2.788 ( -0.157 -0.091 -0.339) 0.385 2.848 ( 4.733 2.733 1.524) 5.674 2.933 ( -0.760 -0.439 -2.968) 3.095 4.372 ( -21.642 -12.495 0.635) 24.998 5.366 ( -0.329 -0.190 -0.397) 0.550 5.929 ( 31.440 18.152 -0.528) 36.308 7.358 ( -13.434 -7.756 0.325) 15.516=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26364 10.0 257.626 257.626 373.011 0.000 -0.000 0.000 3/26364 20.0 86.873 86.873 55.458 0.000 -0.000 0.000 3/26364 30.0 41.523 41.523 19.301 0.000 -0.000 0.000 3/26364 40.0 26.734 26.734 11.133 0.000 -0.000 0.000 3/26364 50.0 19.593 19.593 7.891 0.000 -0.000 0.000 3/26364 60.0 15.423 15.423 6.157 0.000 -0.000 0.000 3/26364 70.0 12.716 12.716 5.073 0.000 -0.000 0.000 3/26364 80.0 10.830 10.830 4.329 0.000 -0.000 0.000 3/26364 90.0 9.444 9.444 3.785 0.000 -0.000 0.000 3/26364 100.0 8.382 8.382 3.369 0.000 -0.000 0.000 3/26364 110.0 7.543 7.543 3.039 0.000 -0.000 0.000 3/26364 120.0 6.862 6.862 2.771 0.000 -0.000 0.000 3/26364 130.0 6.298 6.298 2.548 0.000 -0.000 0.000 3/26364 140.0 5.822 5.822 2.360 0.000 -0.000 0.000 3/26364 150.0 5.416 5.416 2.198 0.000 -0.000 0.000 3/26364 160.0 5.063 5.063 2.058 0.000 -0.000 0.000 3/26364 170.0 4.755 4.755 1.935 0.000 -0.000 0.000 3/26364 180.0 4.483 4.483 1.826 0.000 -0.000 0.000 3/26364 190.0 4.241 4.241 1.729 0.000 -0.000 0.000 3/26364 200.0 4.024 4.024 1.642 0.000 -0.000 0.000 3/26364 210.0 3.829 3.829 1.564 0.000 -0.000 0.000 3/26364 220.0 3.652 3.652 1.492 0.000 -0.000 0.000 3/26364 230.0 3.491 3.491 1.427 0.000 -0.000 0.000 3/26364 240.0 3.344 3.344 1.368 0.000 -0.000 0.000 3/26364 250.0 3.209 3.209 1.313 0.000 -0.000 0.000 3/26364 260.0 3.084 3.084 1.263 0.000 -0.000 0.000 3/26364 270.0 2.969 2.969 1.216 0.000 -0.000 0.000 3/26364 280.0 2.862 2.862 1.173 0.000 -0.000 0.000 3/26364 290.0 2.763 2.763 1.132 0.000 -0.000 0.000 3/26364 300.0 2.670 2.670 1.095 0.000 -0.000 0.000 3/26364 310.0 2.584 2.584 1.060 0.000 -0.000 0.000 3/26364 320.0 2.503 2.503 1.027 0.000 -0.000 0.000 3/26364 330.0 2.427 2.427 0.996 0.000 -0.000 0.000 3/26364 340.0 2.355 2.355 0.967 0.000 -0.000 0.000 3/26364 350.0 2.288 2.288 0.939 0.000 -0.000 0.000 3/26364 360.0 2.224 2.224 0.913 0.000 -0.000 0.000 3/26364 370.0 2.164 2.164 0.889 0.000 -0.000 0.000 3/26364 380.0 2.107 2.107 0.865 0.000 -0.000 0.000 3/26364 390.0 2.053 2.053 0.843 0.000 -0.000 0.000 3/26364 400.0 2.001 2.001 0.822 0.000 -0.000 0.000 3/26364 410.0 1.952 1.952 0.802 0.000 -0.000 0.000 3/26364 420.0 1.906 1.906 0.783 0.000 -0.000 0.000 3/26364 430.0 1.862 1.862 0.765 0.000 -0.000 0.000 3/26364 440.0 1.819 1.819 0.748 0.000 -0.000 0.000 3/26364 450.0 1.779 1.779 0.731 0.000 -0.000 0.000 3/26364 460.0 1.740 1.740 0.716 0.000 -0.000 0.000 3/26364 470.0 1.703 1.703 0.700 0.000 -0.000 0.000 3/26364 480.0 1.668 1.668 0.686 0.000 -0.000 0.000 3/26364 490.0 1.634 1.634 0.672 0.000 -0.000 0.000 3/26364 500.0 1.601 1.601 0.659 0.000 -0.000 0.000 3/26364 510.0 1.570 1.570 0.646 0.000 -0.000 0.000 3/26364 520.0 1.540 1.540 0.634 0.000 -0.000 0.000 3/26364 530.0 1.511 1.511 0.622 0.000 -0.000 0.000 3/26364 540.0 1.483 1.483 0.610 0.000 -0.000 0.000 3/26364 550.0 1.456 1.456 0.599 0.000 -0.000 0.000 3/26364 560.0 1.430 1.430 0.588 0.000 -0.000 0.000 3/26364 570.0 1.405 1.405 0.578 0.000 -0.000 0.000 3/26364 580.0 1.381 1.381 0.568 0.000 -0.000 0.000 3/26364 590.0 1.357 1.357 0.559 0.000 -0.000 0.000 3/26364 600.0 1.335 1.335 0.549 0.000 -0.000 0.000 3/26364 610.0 1.313 1.313 0.541 0.000 -0.000 0.000 3/26364 620.0 1.292 1.292 0.532 0.000 -0.000 0.000 3/26364 630.0 1.271 1.271 0.523 0.000 -0.000 0.000 3/26364 640.0 1.251 1.251 0.515 0.000 -0.000 0.000 3/26364 650.0 1.232 1.232 0.507 0.000 -0.000 0.000 3/26364 660.0 1.214 1.214 0.500 0.000 -0.000 0.000 3/26364 670.0 1.195 1.195 0.492 0.000 -0.000 0.000 3/26364 680.0 1.178 1.178 0.485 0.000 -0.000 0.000 3/26364 690.0 1.161 1.161 0.478 0.000 -0.000 0.000 3/26364 700.0 1.144 1.144 0.471 0.000 -0.000 0.000 3/26364 710.0 1.128 1.128 0.465 0.000 -0.000 0.000 3/26364 720.0 1.113 1.113 0.458 0.000 -0.000 0.000 3/26364 730.0 1.097 1.097 0.452 0.000 -0.000 0.000 3/26364 740.0 1.083 1.083 0.446 0.000 -0.000 0.000 3/26364 750.0 1.068 1.068 0.440 0.000 -0.000 0.000 3/26364 760.0 1.054 1.054 0.434 0.000 -0.000 0.000 3/26364 770.0 1.040 1.040 0.429 0.000 -0.000 0.000 3/26364 780.0 1.027 1.027 0.423 0.000 -0.000 0.000 3/26364 790.0 1.014 1.014 0.418 0.000 -0.000 0.000 3/26364 800.0 1.002 1.002 0.413 0.000 -0.000 0.000 3/26364 810.0 0.989 0.989 0.408 0.000 -0.000 0.000 3/26364 820.0 0.977 0.977 0.403 0.000 -0.000 0.000 3/26364 830.0 0.965 0.965 0.398 0.000 -0.000 0.000 3/26364 840.0 0.954 0.954 0.393 0.000 -0.000 0.000 3/26364 850.0 0.943 0.943 0.389 0.000 -0.000 0.000 3/26364 860.0 0.932 0.932 0.384 0.000 -0.000 0.000 3/26364 870.0 0.921 0.921 0.380 0.000 -0.000 0.000 3/26364 880.0 0.911 0.911 0.375 0.000 -0.000 0.000 3/26364 890.0 0.900 0.900 0.371 0.000 -0.000 0.000 3/26364 900.0 0.890 0.890 0.367 0.000 -0.000 0.000 3/26364 910.0 0.881 0.881 0.363 0.000 -0.000 0.000 3/26364 920.0 0.871 0.871 0.359 0.000 -0.000 0.000 3/26364 930.0 0.862 0.862 0.355 0.000 -0.000 0.000 3/26364 940.0 0.853 0.853 0.351 0.000 -0.000 0.000 3/26364 950.0 0.844 0.844 0.348 0.000 -0.000 0.000 3/26364 960.0 0.835 0.835 0.344 0.000 -0.000 0.000 3/26364 970.0 0.826 0.826 0.341 0.000 -0.000 0.000 3/26364 980.0 0.818 0.818 0.337 0.000 -0.000 0.000 3/26364 990.0 0.810 0.810 0.334 0.000 -0.000 0.000 3/26364 1000.0 0.802 0.802 0.330 0.000 -0.000 0.000 3/26364Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:37:14]------------------------- _ 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